
csChFnd80/08032010512D

 56 61  0  0  0  0  0  0  0  0999 V2000
    5.2206   -9.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206  -11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6454  -11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6454   -9.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -9.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -6.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -6.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330  -13.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206  -13.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206  -15.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330  -16.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6454  -15.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6454  -13.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330  -17.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412  -18.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412  -19.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537  -20.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661  -19.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661  -18.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537  -17.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330  -20.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -6.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -8.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -8.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -7.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825   -6.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -3.5023    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.4826   -2.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -2.8023    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.6908   -4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990   -5.5976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1072   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3155   -5.5976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.5237   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7361   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9486   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9486   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7361   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5237   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1072   -7.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1072   -9.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3155   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206  -19.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -20.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -21.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206  -22.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330  -21.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -22.3733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 25  1  0  0  0  0
 31 33  1  0  0  0  0
 30 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 23 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 23  1  0  0  0  0
 53 56  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C42H45ClN6O5S2

>  <MolWeight> (1)
813.4269

>  <Cat> (1)
S1002

>  <Name> (1)
ABT-737

>  <Synonyms> (1)
N/A

>  <Target> (1)
Bcl-2 

>  <Form> (1)
Free Base

>  <CAS> (1)
852808-04-9

>  <URL> (1)
http://www.selleckchem.com/products/ABT-737.html

$$$$
ABT-888(Veliparib).cdx
csChFnd80/08032010512D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7973    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410    2.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 11  1  1  0  0  0
M  END
>  <Mol_ID> (2)
3

>  <Formula> (2)
C13H16N4O

>  <MolWeight> (2)
244.29234

>  <Cat> (2)
S1004

>  <Name> (2)
ABT-888 (Veliparib)

>  <Synonyms> (2)
N/A 

>  <Target> (2)
PARP 

>  <Form> (2)
Free Base

>  <CAS> (2)
912444-00-9

>  <URL> (2)
http://www.selleckchem.com/products/ABT-888.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (3)
8

>  <Formula> (3)
C19H25BN4O4

>  <MolWeight> (3)
384.2372

>  <Cat> (3)
S1013

>  <Name> (3)
Bortezomib (Velcade)

>  <Synonyms> (3)
MG-341, PS-341

>  <Target> (3)
Proteasome

>  <Form> (3)
Free Base

>  <CAS> (3)
179324-69-7

>  <URL> (3)
http://www.selleckchem.com/products/Bortezomib.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 71 74  0  0  0  0  0  0  0  0999 V2000
    3.6331   14.1975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331   12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664   12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   14.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4206   14.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   14.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   16.9999    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   18.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   16.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   17.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    8.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746   10.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    9.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    6.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.8901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    9.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    5.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3990    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    7.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9640    8.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  1  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 30  1  6  0  0  0
 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 36  1  0  0  0  0
 33 40  1  6  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 47 52  1  1  0  0  0
 51 53  1  0  0  0  0
 51 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  1  0  0  0
 57 58  1  0  0  0  0
 56 59  2  0  0  0  0
 56 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  6  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  1  0  0  0
 28 69  1  0  0  0  0
 69 71  2  0  0  0  0
M  END
>  <Mol_ID> (4)
13

>  <Formula> (4)
C53H84NO14P

>  <MolWeight> (4)
990.206121

>  <Cat> (4)
S1022

>  <Name> (4)
Deforolimus (MK-8669) 

>  <Synonyms> (4)
AP23573, MK-8669

>  <Target> (4)
mTOR

>  <Form> (4)
Free Base

>  <CAS> (4)
572924-54-0

>  <URL> (4)
http://www.selleckchem.com/products/Deforolimus.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.0589    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0589    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8507    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    5.8737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    6.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6920    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9002    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1085    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3167    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (5)
19

>  <Formula> (5)
C21H23N3O2

>  <MolWeight> (5)
349.42622

>  <Cat> (5)
S1030

>  <Name> (5)
Panobinostat (LBH589)

>  <Synonyms> (5)
N/A 

>  <Target> (5)
HDAC 

>  <Form> (5)
Free Base

>  <CAS> (5)
404950-80-7

>  <URL> (5)
http://www.selleckchem.com/products/LBH-589.html

$$$$
AR-42.cdx
csChFnd80/08032010512D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (6)
25

>  <Formula> (6)
C18H20N2O3

>  <MolWeight> (6)
312.363

>  <Cat> (6)
S2244

>  <Name> (6)
AR-42 (HDAC-42)

>  <Synonyms> (6)
OSU-HDAC42

>  <Target> (6)
HDAC 

>  <Form> (6)
Free Base

>  <CAS> (6)
935881-37-1

>  <URL> (6)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

$$$$
1.cdx
csChFnd80/08032010512D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.1161    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    4.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    3.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3823    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26  7  1  0  0  0  0
M  END
>  <Mol_ID> (7)
26

>  <Formula> (7)
C19H16N4O3

>  <MolWeight> (7)
348.35534

>  <Cat> (7)
S1038

>  <Name> (7)
PI-103

>  <Synonyms> (7)
N/A

>  <Target> (7)
DNA-PK, PI3K, mTOR

>  <Form> (7)
Free Base

>  <CAS> (7)
371935-74-9

>  <URL> (7)
http://www.selleckchem.com/products/PI-103.html

$$$$
RAPAMYCIN.cdx
csChFnd80/08032010512D

 65 68  0  0  0  0  0  0  0  0999 V2000
    3.0668   14.6292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3668   13.4168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0668   12.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   12.2043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1668   13.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   14.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   15.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   13.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   14.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644   10.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644   10.9961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620   12.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   10.4854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6512    1.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4137    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327    3.9925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2256    3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327    5.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    6.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5221    8.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181    5.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080    6.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7409    6.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1512    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  6  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 25 24  1  1  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 35  1  0  0  0  0
 35 42  1  1  0  0  0
 37 43  1  1  0  0  0
 40 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  1  0  0  0
 58 60  1  6  0  0  0
 60 61  1  0  0  0  0
 57 62  2  0  0  0  0
 53 63  1  6  0  0  0
 45 64  1  6  0  0  0
 64 65  1  0  0  0  0
M  END
>  <Mol_ID> (8)
27

>  <Formula> (8)
C51H79NO13

>  <MolWeight> (8)
914.17186

>  <Cat> (8)
S1039

>  <Name> (8)
Rapamycin (Sirolimus)

>  <Synonyms> (8)
N/A 

>  <Target> (8)
mTOR 

>  <Form> (8)
Free Base

>  <CAS> (8)
53123-88-9

>  <URL> (8)
http://www.selleckchem.com/products/Rapamycin.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    2.1820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    4.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    3.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3099    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2716    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4487    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6591    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (9)
29

>  <Formula> (9)
C15H13N3S

>  <MolWeight> (9)
267.34882

>  <Cat> (9)
S1041

>  <Name> (9)
STF-62247

>  <Synonyms> (9)
N/A

>  <Target> (9)
Others

>  <Form> (9)
Free Base

>  <CAS> (9)
315702-99-9

>  <URL> (9)
http://www.selleckchem.com/products/STF-62247.html

$$$$
vorinostat.cdx
csChFnd80/08032010512D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (10)
31

>  <Formula> (10)
C14H20N2O3

>  <MolWeight> (10)
264.3202

>  <Cat> (10)
S1047

>  <Name> (10)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (10)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (10)
HDAC

>  <Form> (10)
Free Base

>  <CAS> (10)
149647-78-9

>  <URL> (10)
http://www.selleckchem.com/products/Vorinostat-(SAHA).html

$$$$
untitled.cdx
csChFnd80/08032010512D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.9377    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5750    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    6.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    5.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    6.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6272    2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9895    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  9  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 18 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 30  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
>  <Mol_ID> (11)
32

>  <Formula> (11)
C23H28N8OS

>  <MolWeight> (11)
464.58642

>  <Cat> (11)
S1048

>  <Name> (11)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (11)
N/A 

>  <Target> (11)
Aurora Kinase

>  <Form> (11)
Free Base

>  <CAS> (11)
639089-54-6

>  <URL> (11)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/08032010512D

 20 19  0  0  0  0  0  0  0  0999 V2000
   10.0971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4971    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6971    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6971    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3971    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    1.8187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6246    1.8187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (12)
33

>  <Formula> (12)
C14H23Cl2N3O

>  <MolWeight> (12)
320.25792

>  <Cat> (12)
S1049

>  <Name> (12)
Y-27632 2HCl

>  <Synonyms> (12)
N/A

>  <Target> (12)
ROCK

>  <Form> (12)
Dihydrochloride

>  <CAS> (12)
129830-38-2

>  <URL> (12)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (13)
34

>  <Formula> (13)
C19H20N4O2S2

>  <MolWeight> (13)
400.5177

>  <Cat> (13)
S1052

>  <Name> (13)
Elesclomol (STA-4783)

>  <Synonyms> (13)
STA-4783

>  <Target> (13)
HSP

>  <Form> (13)
Free Base

>  <CAS> (13)
488832-69-5

>  <URL> (13)
http://www.selleckchem.com/products/Elesclomol.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (14)
35

>  <Formula> (14)
C21H20N4O3

>  <MolWeight> (14)
376.4085

>  <Cat> (14)
S1053

>  <Name> (14)
Entinostat (MS-275, SNDX-275)

>  <Synonyms> (14)
SNDX-275

>  <Target> (14)
HDAC 

>  <Form> (14)
Free Base

>  <CAS> (14)
209783-80-2

>  <URL> (14)
http://www.selleckchem.com/products/MS-275.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 39 45  0  0  0  0  0  0  0  0999 V2000
    1.3136    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    6.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    9.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    7.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    8.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    9.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011   10.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326   11.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326   12.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011   13.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   11.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   11.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   13.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   12.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   11.2540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   10.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   14.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477   15.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   14.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   13.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700   14.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613   10.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    3.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8705    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7975    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1621    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4683    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0989    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 13 24  2  0  0  0  0
 11 25  2  0  0  0  0
 18 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
M  END
>  <Mol_ID> (15)
36

>  <Formula> (15)
C32H29N5O2

>  <MolWeight> (15)
515.60496

>  <Cat> (15)
S1055

>  <Name> (15)
Enzastaurin (LY317615)

>  <Synonyms> (15)
N/A 

>  <Target> (15)
PKC 

>  <Form> (15)
Free Base

>  <CAS> (15)
170364-57-5

>  <URL> (15)
http://www.selleckchem.com/products/Enzastaurin.html

$$$$
1.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    2.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1116    4.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1520    5.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903    6.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992    5.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    7.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167    5.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    4.6284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    4.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    4.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    6.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (16)
37

>  <Formula> (16)
C21H23N3O4S

>  <MolWeight> (16)
413.49002

>  <Cat> (16)
S1057

>  <Name> (16)
Obatoclax mesylate (GX15-070)

>  <Synonyms> (16)
N/A 

>  <Target> (16)
Bcl-2 

>  <Form> (16)
Mesylate

>  <CAS> (16)
803712-79-0

>  <URL> (16)
http://www.selleckchem.com/products/Obatoclax-Mesylate.html

$$$$
AZD2281.cdx
csChFnd80/08032010512D

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.8867    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.6076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 20  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
>  <Mol_ID> (17)
38

>  <Formula> (17)
C24H23FN4O3

>  <MolWeight> (17)
434.4628232

>  <Cat> (17)
S1060

>  <Name> (17)
Olaparib (AZD2281, Ku-0059436)

>  <Synonyms> (17)
KU-0059436 

>  <Target> (17)
PARP 

>  <Form> (17)
Free Base

>  <CAS> (17)
763113-22-0

>  <URL> (17)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

$$$$
nutlin-3.cdx
csChFnd80/08032010512D

 40 44  0  0  0  0  0  0  0  0999 V2000
    6.1140    6.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    5.7154    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6884    4.3173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9954    3.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8765    4.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    6.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    7.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084    8.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014    8.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824    6.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    6.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    4.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    3.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    2.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2697    4.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9053    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3034    3.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0659    4.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4303    5.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0322    6.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    9.2335    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    7.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    2.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0190    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1720    1.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4591    4.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2565    5.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7360    8.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9919    7.5985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9622    6.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3214    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7102    8.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7399    9.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3807    8.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1273   10.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  6  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
 10 25  1  0  0  0  0
  1 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 33  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
>  <Mol_ID> (18)
39

>  <Formula> (18)
C30H30Cl2N4O4

>  <MolWeight> (18)
581.4896

>  <Cat> (18)
S1061

>  <Name> (18)
Nutlin-3

>  <Synonyms> (18)
N/A

>  <Target> (18)
Mdm2

>  <Form> (18)
Free Base

>  <CAS> (18)
548472-68-0

>  <URL> (18)
http://www.selleckchem.com/products/Nutlin-3.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 35 40  0  0  0  0  0  0  0  0999 V2000
   11.0723    5.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723    3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    2.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4972    3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4972    5.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    5.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    5.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9681    7.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5758    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641    5.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641    7.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516    7.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    7.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    5.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516    5.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    7.4712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2054    5.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516    9.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641    9.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641   11.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516   12.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392   11.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    9.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    6.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    4.9810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    3.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603    3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    1.2431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    0.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (19)
41

>  <Formula> (19)
C23H27N7O3S2

>  <MolWeight> (19)
513.63558

>  <Cat> (19)
S1065

>  <Name> (19)
Pictilisib (GDC-0941)

>  <Synonyms> (19)
RG7321

>  <Target> (19)
PI3K 

>  <Form> (19)
Free Base

>  <CAS> (19)
957054-30-7

>  <URL> (19)
http://www.selleckchem.com/products/GDC-0941.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 29 33  0  0  0  0  0  0  0  0999 V2000
    0.1611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3592    1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5696    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3896    3.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    1.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    8.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 13 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 13  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (20)
42

>  <Formula> (20)
C22H16N4O3

>  <MolWeight> (20)
384.38744

>  <Cat> (20)
S1067

>  <Name> (20)
SB 431542

>  <Synonyms> (20)
N/A

>  <Target> (20)
TGF-beta/Smad

>  <Form> (20)
Free Base

>  <CAS> (20)
301836-41-9

>  <URL> (20)
http://www.selleckchem.com/products/SB-431542.html

$$$$
NVP-AUY922 .cdx
csChFnd80/08032010512D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.1170    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170   10.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170   10.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170    7.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170    7.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5121    9.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   11.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243   10.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    7.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145    6.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451    5.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5855    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7980    5.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5069    6.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4397    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    2.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4225    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5512    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805    5.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    5.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    4.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478    3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (21)
43

>  <Formula> (21)
C26H31N3O5

>  <MolWeight> (21)
465.54144

>  <Cat> (21)
S1069

>  <Name> (21)
Luminespib (AUY-922, NVP-AUY922)

>  <Synonyms> (21)
VER-52296

>  <Target> (21)
HSP

>  <Form> (21)
Free Base

>  <CAS> (21)
747412-49-3

>  <URL> (21)
http://www.selleckchem.com/products/NVP-AUY922.html

$$$$
1.cdx
csChFnd80/08032010512D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   10.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352    5.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984    6.9229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    6.4205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  8  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  7  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (22)
44

>  <Formula> (22)
C19H21F2N7O2

>  <MolWeight> (22)
417.4125464

>  <Cat> (22)
S1072

>  <Name> (22)
ZSTK474

>  <Synonyms> (22)
N/A

>  <Target> (22)
PI3K 

>  <Form> (22)
Free Base

>  <CAS> (22)
475110-96-4

>  <URL> (22)
http://www.selleckchem.com/products/ZSTK474.html

$$$$
1.cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    6.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    7.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    7.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928    6.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111    5.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301    6.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    7.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    8.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    4.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    3.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    3.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575    2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    8.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    2.6368    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  9 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (23)
45

>  <Formula> (23)
C19H12Cl2N2O2

>  <MolWeight> (23)
371.21678

>  <Cat> (23)
S1075

>  <Name> (23)
SB 216763

>  <Synonyms> (23)
N/A

>  <Target> (23)
GSK-3 

>  <Form> (23)
Free Base

>  <CAS> (23)
280744-09-4

>  <URL> (23)
http://www.selleckchem.com/products/SB-216763.html

$$$$
SB203580.cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.3750    7.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    7.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    7.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238    3.4496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6113    4.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4342    3.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8265    3.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    5.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807    6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7835    5.2463    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.6035    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3509    6.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (24)
46

>  <Formula> (24)
C21H16FN3OS

>  <MolWeight> (24)
377.4346432

>  <Cat> (24)
S1076

>  <Name> (24)
SB 203580

>  <Synonyms> (24)
N/A

>  <Target> (24)
p38 MAPK 

>  <Form> (24)
Free Base

>  <CAS> (24)
152121-47-6

>  <URL> (24)
http://www.selleckchem.com/products/SB-203580.html

$$$$
1.cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    6.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0140    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4063    1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6598    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6167    2.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (25)
47

>  <Formula> (25)
C20H14FN3O

>  <MolWeight> (25)
331.3430632

>  <Cat> (25)
S1077

>  <Name> (25)
SB202190 (FHPI)

>  <Synonyms> (25)
N/A

>  <Target> (25)
p38 MAPK 

>  <Form> (25)
Free Base

>  <CAS> (25)
152121-30-7

>  <URL> (25)
http://www.selleckchem.com/products/SB-202190.html

$$$$

csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
   16.2170  -28.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -29.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -30.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -29.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -28.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -27.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087  -27.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963  -25.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5839  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5839  -27.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963  -28.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -25.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1590  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1590  -27.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -28.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1186  -28.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6880  -29.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0803  -29.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539  -28.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -25.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -26.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -25.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -24.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -23.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -24.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8501  -23.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2024  -23.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5647  -22.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2124  -21.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7432  -22.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6083  -14.3381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2083  -14.3381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  2  0  0  0  0
 17 20  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (26)
48

>  <Formula> (26)
C25H23Cl2N5O

>  <MolWeight> (26)
480.38902

>  <Cat> (26)
S1078

>  <Name> (26)
MK-2206 dihydrochloride

>  <Synonyms> (26)
N/A

>  <Target> (26)
Akt

>  <Form> (26)
Dihydrochloride

>  <CAS> (26)
1032350-13-2

>  <URL> (26)
http://www.selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.4051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6157    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0157    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (27)
50

>  <Formula> (27)
C19H14Cl2N2O3S

>  <MolWeight> (27)
421.29706

>  <Cat> (27)
S1082

>  <Name> (27)
Vismodegib (GDC-0449)

>  <Synonyms> (27)
N/A 

>  <Target> (27)
Hedgehog, P-gp

>  <Form> (27)
Free Base

>  <CAS> (27)
879085-55-9

>  <URL> (27)
http://www.selleckchem.com/products/GDC-0449.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
  7 21  2  0  0  0  0
  7 22  2  0  0  0  0
M  END
>  <Mol_ID> (28)
52

>  <Formula> (28)
C15H14N2O4S

>  <MolWeight> (28)
318.34766

>  <Cat> (28)
S1085

>  <Name> (28)
Belinostat (PXD101)

>  <Synonyms> (28)
N/A 

>  <Target> (28)
HDAC 

>  <Form> (28)
Free Base

>  <CAS> (28)
414864-00-9

>  <URL> (28)
http://www.selleckchem.com/products/Belinostat.html

$$$$
BSI-201.cdx
csChFnd80/08032010512D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (29)
53

>  <Formula> (29)
C7H5IN2O3

>  <MolWeight> (29)
292.03067

>  <Cat> (29)
S1087

>  <Name> (29)
Iniparib (BSI-201)

>  <Synonyms> (29)
SAR240550 

>  <Target> (29)
PARP 

>  <Form> (29)
Free Base

>  <CAS> (29)
160003-66-7

>  <URL> (29)
http://www.selleckchem.com/products/BSI-201.html

$$$$
NVP-ADW742.cdx
csChFnd80/08032010512D

 34 39  0  0  0  0  0  0  0  0999 V2000
    6.4230    7.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230    6.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355    5.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479    6.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479    7.9384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    8.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687    7.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    6.1057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355   10.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    9.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972   10.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   12.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952   12.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   11.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    9.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   13.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    4.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4130    4.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486    2.8959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2960    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628   12.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3963   13.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7657   13.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7025   14.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2699   15.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9005   16.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9637   15.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 18  9  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 20 22  1  6  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (30)
54

>  <Formula> (30)
C28H31N5O

>  <MolWeight> (30)
453.57864

>  <Cat> (30)
S1088

>  <Name> (30)
NVP-ADW742

>  <Synonyms> (30)
ADW742

>  <Target> (30)
IGF-1R

>  <Form> (30)
Free Base

>  <CAS> (30)
475488-23-4

>  <URL> (30)
http://www.selleckchem.com/products/NVP-ADW742.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    6.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    3.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1598    2.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9574    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574    6.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574    6.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1574    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9550    7.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574    8.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3501    7.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0477    8.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (31)
55

>  <Formula> (31)
C21H23N3O5

>  <MolWeight> (31)
397.42442

>  <Cat> (31)
S1090

>  <Name> (31)
Abexinostat (PCI-24781)

>  <Synonyms> (31)
CRA-024781

>  <Target> (31)
HDAC 

>  <Form> (31)
Free Base

>  <CAS> (31)
783355-60-2

>  <URL> (31)
http://www.selleckchem.com/products/PCI-24781.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  7  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (32)
56

>  <Formula> (32)
C21H17NO3S2

>  <MolWeight> (32)
395.49458

>  <Cat> (32)
S1092

>  <Name> (32)
KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (32)
N/A

>  <Target> (32)
ATM 

>  <Form> (32)
Free Base

>  <CAS> (32)
587871-26-9

>  <URL> (32)
http://www.selleckchem.com/products/KU-55933.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 61 68  0  0  0  0  0  0  0  0999 V2000
    1.2082   20.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   18.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   17.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   18.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   20.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   20.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   17.9694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   17.9694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   16.5719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   15.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   14.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   16.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   13.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   12.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   11.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   13.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   14.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   10.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    9.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653   11.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285   12.2510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    8.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6653    8.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    9.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6653   11.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    9.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    8.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    7.4822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    7.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502    7.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998    5.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267    5.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3178    3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6897    4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3986    5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    6.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4354    6.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7622    6.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810    2.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    3.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165    3.9574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3076    2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6391    2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6795    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3884    4.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0569    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0063    2.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6289    0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6693    1.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3782    3.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0467    3.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9961    1.3647    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.2862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0329    2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7061    2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 52  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 58 61  2  0  0  0  0
M  END
>  <Mol_ID> (33)
57

>  <Formula> (33)
C44H47F2N9O5S

>  <MolWeight> (33)
851.9630864

>  <Cat> (33)
S1093

>  <Name> (33)
GSK1904529A

>  <Synonyms> (33)
N/A

>  <Target> (33)
IGF-1R

>  <Form> (33)
Free Base

>  <CAS> (33)
1089283-49-7

>  <URL> (33)
http://www.selleckchem.com/products/GSK1904529A.html

$$$$
LAQ824.cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0411    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    7.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    7.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    7.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9581    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3907    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7907    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2233    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7275    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0969    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5295    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5927    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 14 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
M  END
>  <Mol_ID> (34)
59

>  <Formula> (34)
C22H25N3O3

>  <MolWeight> (34)
379.4522

>  <Cat> (34)
S1095

>  <Name> (34)
LAQ824 (Dacinostat)

>  <Synonyms> (34)
NVP-LAQ824

>  <Target> (34)
HDAC 

>  <Form> (34)
Free Base

>  <CAS> (34)
404951-53-7

>  <URL> (34)
http://www.selleckchem.com/products/LAQ824(NVP-LAQ824).html

$$$$

csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.5109   -8.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191   -8.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -8.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1384   -8.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329  -10.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393  -10.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7301  -10.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411  -10.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493  -10.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575  -10.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -6.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   -7.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2319   -8.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   -5.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -5.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -6.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -7.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459   -5.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459   -4.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -3.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -6.4255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4773   -6.9060    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.1250   -7.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1150   -5.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8296   -6.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8397   -8.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
 22 23  2  0  0  0  0
 17 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (35)
60

>  <Formula> (35)
C19H21FN3O5P

>  <MolWeight> (35)
421.3593042

>  <Cat> (35)
S1098

>  <Name> (35)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Synonyms> (35)
AG-014447 

>  <Target> (35)
PARP 

>  <Form> (35)
Phosphate

>  <CAS> (35)
459868-92-9

>  <URL> (35)
http://www.selleckchem.com/products/AG-014699.html

$$$$
1.cdx
csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    4.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    5.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    7.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    3.2661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    2.1888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448    7.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321    9.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    9.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    8.5735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   10.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   11.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1699   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221   12.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094   14.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445   14.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   13.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584   15.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2472   16.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0185   14.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 11  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (36)
61

>  <Formula> (36)
C25H15ClF2N4O2

>  <MolWeight> (36)
476.8620064

>  <Cat> (36)
S1100

>  <Name> (36)
MLN8054

>  <Synonyms> (36)
N/A

>  <Target> (36)
Aurora Kinase

>  <Form> (36)
Free Base

>  <CAS> (36)
869363-13-3

>  <URL> (36)
http://www.selleckchem.com/products/MLN8054.html

$$$$
zm447439.cdx
csChFnd80/08032010512D

 38 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    8.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    9.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    9.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3830    6.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0781    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806    9.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806   10.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    0.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5733    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3733    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 15  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (37)
63

>  <Formula> (37)
C29H31N5O4

>  <MolWeight> (37)
513.58754

>  <Cat> (37)
S1103

>  <Name> (37)
ZM-447439

>  <Synonyms> (37)
N/A

>  <Target> (37)
Aurora Kinase

>  <Form> (37)
Free Base

>  <CAS> (37)
331771-20-1

>  <URL> (37)
http://www.selleckchem.com/products/ZM-447439.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (38)
66

>  <Formula> (38)
C19H17NO3

>  <MolWeight> (38)
307.34318

>  <Cat> (38)
S1105

>  <Name> (38)
LY294002

>  <Synonyms> (38)
N/A

>  <Target> (38)
PI3K 

>  <Form> (38)
Free Base

>  <CAS> (38)
154447-36-6

>  <URL> (38)
http://www.selleckchem.com/products/LY294002.html

$$$$
OSU 03012.cdx
csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.8530    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9775    4.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9143    5.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2143    6.5810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8449    6.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3018    5.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6941    5.0764    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    3.8304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481    6.6150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8081    7.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    8.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    9.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    9.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362    7.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766    6.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   10.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    9.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   10.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    8.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 17 20  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (39)
67

>  <Formula> (39)
C26H19F3N4O

>  <MolWeight> (39)
460.4504696

>  <Cat> (39)
S1106

>  <Name> (39)
OSU-03012 (AR-12)

>  <Synonyms> (39)
AR-12 

>  <Target> (39)
PDK-1

>  <Form> (39)
Free Base

>  <CAS> (39)
742112-33-0

>  <URL> (39)
http://www.selleckchem.com/products/OSU-03012.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 35 39  0  0  0  0  0  0  0  0999 V2000
   15.2285    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2285    5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4410    5.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6534    5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6534    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4410    8.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0203    8.0839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8121    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0203    9.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8121   10.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6039    8.0839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8121    5.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4575    9.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0881    9.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3881    8.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3249    7.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513   10.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724   10.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187    8.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9819    7.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    6.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5988    6.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352    5.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    6.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263    4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    2.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    0.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (40)
69

>  <Formula> (40)
C26H30N6O3

>  <MolWeight> (40)
474.5548

>  <Cat> (40)
S1107

>  <Name> (40)
Danusertib (PHA-739358)

>  <Synonyms> (40)
N/A 

>  <Target> (40)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (40)
Free Base

>  <CAS> (40)
827318-97-8

>  <URL> (40)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
Everolimus.cdx
csChFnd80/08032010512D

 68 71  0  0  0  0  0  0  0  0999 V2000
    2.9726   19.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   20.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   17.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   16.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   15.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5243   14.4023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1093   13.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033   13.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3124   14.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274   15.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   14.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   15.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   11.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   11.5997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0672   10.3277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2913   12.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882    8.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854    6.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    8.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1474   10.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   10.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    9.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    8.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    7.8638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    6.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    5.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    5.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    4.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9974    6.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    3.3577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5753    1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    2.3105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7858    3.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    4.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896    2.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8492    1.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    3.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8359    4.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161    2.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271   10.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2228    9.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2513   10.7360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3003    8.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4363    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6897    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8565    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1099    1.8469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5010    3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1964    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    4.1196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1428    6.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5626    6.7819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4701    6.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8975   10.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1648   12.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0012    8.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3472    7.9324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7546    5.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3573    5.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    8.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0240    7.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  5  4  1  6  0  0  0
  6 11  1  1  0  0  0
 11 12  1  0  0  0  0
  8 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 18  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  1  0  0  0  0
 29 36  1  1  0  0  0
 31 37  1  1  0  0  0
 34 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 43 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  6  0  0  0
 56 57  1  0  0  0  0
 56 58  1  1  0  0  0
 57 59  1  0  0  0  0
 57 60  2  0  0  0  0
 47 61  1  0  0  0  0
 47 62  1  6  0  0  0
 61 63  2  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  6  0  0  0
 65 66  1  0  0  0  0
 64 67  1  1  0  0  0
 64 63  1  0  0  0  0
 56 54  1  0  0  0  0
 63 68  1  0  0  0  0
M  END
>  <Mol_ID> (41)
74

>  <Formula> (41)
C53H83NO14

>  <MolWeight> (41)
958.22442

>  <Cat> (41)
S1120

>  <Name> (41)
Everolimus (RAD001)

>  <Synonyms> (41)
Certican, Zortress, Afinitor

>  <Target> (41)
mTOR

>  <Form> (41)
Free Base

>  <CAS> (41)
159351-69-6

>  <URL> (41)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
726169-73-9.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 14 19  1  0  0  0  0
 10 11  1  0  0  0  0
  5 10  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <Mol_ID> (42)
76

>  <Formula> (42)
C23H20N6O

>  <MolWeight> (42)
396.4445

>  <Cat> (42)
S1122

>  <Name> (42)
Mocetinostat (MGCD0103)

>  <Synonyms> (42)
N/A 

>  <Target> (42)
HDAC 

>  <Form> (42)
Free Base

>  <CAS> (42)
726169-73-9

>  <URL> (42)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
SRT1720.cdx
csChFnd80/08032010512D

 35 39  0  0  0  0  0  0  0  0999 V2000
    3.6373   11.9416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   13.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   13.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    6.3557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    7.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    7.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    6.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    9.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    9.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2354    5.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443    4.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128    4.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217    2.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622    1.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847    3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 25  2  0  0  0  0
 22 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 28 29  1  0  0  0  0
 23 28  1  0  0  0  0
 15 26  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (43)
77

>  <Formula> (43)
C25H24ClN7OS

>  <MolWeight> (43)
506.02236

>  <Cat> (43)
S1129

>  <Name> (43)
SRT1720 HCl

>  <Synonyms> (43)
N/A

>  <Target> (43)
Sirtuin

>  <Form> (43)
Hydrochloride

>  <CAS> (43)
1001645-58-4

>  <URL> (43)
http://www.selleckchem.com/products/SRT1720.html

$$$$
ino-1001.cdx
csChFnd80/08032010512D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (44)
78

>  <Formula> (44)
C7H8N2O

>  <MolWeight> (44)
136.15122

>  <Cat> (44)
S1132

>  <Name> (44)
INO-1001 (3-Aminobenzamide)

>  <Synonyms> (44)
N/A

>  <Target> (44)
PARP 

>  <Form> (44)
Free Base

>  <CAS> (44)
3544-24-9

>  <URL> (44)
http://www.selleckchem.com/products/INO-1001.html

$$$$
mln8237.cdx
csChFnd80/08032010512D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    2.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    2.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    5.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285    4.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    4.9372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    6.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    6.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    6.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    5.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    4.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    6.3824    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7367    7.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1367    7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8367    6.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367    6.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9367    7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8367    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9343    4.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3318    7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0294    8.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0294    6.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 16  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (45)
79

>  <Formula> (45)
C27H20ClFN4O4

>  <MolWeight> (45)
518.9235032

>  <Cat> (45)
S1133

>  <Name> (45)
MLN8237 (Alisertib)

>  <Synonyms> (45)
Alisertib

>  <Target> (45)
Aurora Kinase

>  <Form> (45)
Free Base

>  <CAS> (45)
1028486-01-2

>  <URL> (45)
http://www.selleckchem.com/products/MLN8237.html

$$$$
AT9283.cdx
csChFnd80/08032010512D

 28 32  0  0  0  0  0  0  0  0999 V2000
   13.5255    2.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1561    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234    0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193    3.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    6.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6519    6.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6519    4.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4622    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7937    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 19 23  1  0  0  0  0
 16 19  1  0  0  0  0
  7 10  1  0  0  0  0
  4  8  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (46)
81

>  <Formula> (46)
C19H23N7O2

>  <MolWeight> (46)
381.43162

>  <Cat> (46)
S1134

>  <Name> (46)
AT9283

>  <Synonyms> (46)
N/A

>  <Target> (46)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (46)
Free Base

>  <CAS> (46)
896466-04-9

>  <URL> (46)
http://www.selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 42 43  0  0  0  0  0  0  0  0999 V2000
    4.8497   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   12.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   14.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7210    5.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780    6.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717    7.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780    7.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    8.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    9.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    9.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41  4  1  0  0  0  0
  3 42  2  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (47)
84

>  <Formula> (47)
C31H43N3O8

>  <MolWeight> (47)
585.68842

>  <Cat> (47)
S1141

>  <Name> (47)
17-AAG (Tanespimycin)

>  <Synonyms> (47)
N/A 

>  <Target> (47)
HSP

>  <Form> (47)
Free Base

>  <CAS> (47)
75747-14-7

>  <URL> (47)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
17-DMAG.cdx
csChFnd80/08032010512D

 45 45  0  0  0  0  0  0  0  0999 V2000
    7.5791   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957   12.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957   14.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   12.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   11.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5791    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7915    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3666    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0039    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4288    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2164    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4503    5.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8537    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073    6.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7010    7.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3058    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073    7.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5949    8.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5949    9.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3825   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3825   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700    9.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   10.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41  4  1  0  0  0  0
  3 42  2  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (48)
86

>  <Formula> (48)
C32H49ClN4O8

>  <MolWeight> (48)
653.20646

>  <Cat> (48)
S1142

>  <Name> (48)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (48)
NSC 707545 

>  <Target> (48)
HSP

>  <Form> (48)
Hydrochloride

>  <CAS> (48)
467214-21-7

>  <URL> (48)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
AG-490.cdx
csChFnd80/08032010512D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (49)
87

>  <Formula> (49)
C17H14N2O3

>  <MolWeight> (49)
294.30466

>  <Cat> (49)
S1143

>  <Name> (49)
AG-490 (Tyrphostin B42)

>  <Synonyms> (49)
N/A

>  <Target> (49)
JAK, EGFR

>  <Form> (49)
Free Base

>  <CAS> (49)
133550-30-8 

>  <URL> (49)
http://www.selleckchem.com/products/AG-490.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 37 40  0  0  0  0  0  0  0  0999 V2000
    9.6658    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    7.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    6.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    7.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    9.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    7.6410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    9.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    5.5459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6577    3.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    3.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    4.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1146    4.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9346    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3221    3.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3672    2.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1422    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    9.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    9.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   11.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   11.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5728    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7880    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3574    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5345    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7449    1.5711    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 21  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (50)
90

>  <Formula> (50)
C26H30FN7O3

>  <MolWeight> (50)
507.5599032

>  <Cat> (50)
S1147

>  <Name> (50)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (50)
AZD1152 

>  <Target> (50)
Aurora Kinase

>  <Form> (50)
Free Base

>  <CAS> (50)
722544-51-6

>  <URL> (50)
http://www.selleckchem.com/products/AZD1152-HQPA.html

$$$$
Paclitaxel.cdx
csChFnd80/08032010512D

 62 68  0  0  0  0  0  0  0  0999 V2000
    0.4367    9.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    7.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    7.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    9.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   10.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412   10.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    8.3887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020    8.6746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3324    7.6350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8371   10.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2074   10.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441   11.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105   12.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402   12.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035   11.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6979    7.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8972    6.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1331    9.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9938    7.1672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9274    6.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2977    6.4109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7344    7.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8008    8.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4305    8.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001    9.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0599    7.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7740    8.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8440    9.7179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2143   10.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1464   10.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8440   12.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2391   12.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1464   13.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6494   11.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1479    8.9616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0704    7.5638    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.2422    6.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4916    7.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5691    8.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3972    9.5934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4063   10.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3972   10.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1234    6.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8740    5.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2026    5.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4885    4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8141    4.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489    3.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6956    6.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1573    5.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2480    3.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7097    2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8770    4.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0855    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5488    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2606    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7973    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2977    5.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 22 20  1  6  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 38 44  1  1  0  0  0
 43 45  1  1  0  0  0
 41 46  1  1  0  0  0
 40 47  1  0  0  0  0
 47 46  1  0  0  0  0
 40 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 24 52  1  0  0  0  0
 52 39  1  0  0  0  0
 52 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 55  1  0  0  0  0
 24 62  1  0  0  0  0
M  END
>  <Mol_ID> (51)
92

>  <Formula> (51)
C47H51NO14

>  <MolWeight> (51)
853.90614

>  <Cat> (51)
S1150

>  <Name> (51)
Paclitaxel (Taxol)

>  <Synonyms> (51)
N/A 

>  <Target> (51)
Microtubule Associated

>  <Form> (51)
Free Base

>  <CAS> (51)
33069-62-4

>  <URL> (51)
http://www.selleckchem.com/products/Paclitaxel(Taxol).html

$$$$
S31-201.cdx
csChFnd80/08032010512D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (52)
95

>  <Formula> (52)
C16H15NO7S

>  <MolWeight> (52)
365.3578

>  <Cat> (52)
S1155

>  <Name> (52)
NSC 74859 (S3I-201)

>  <Synonyms> (52)
N/A 

>  <Target> (52)
STAT

>  <Form> (52)
Free Base

>  <CAS> (52)
501919-59-1

>  <URL> (52)
http://www.selleckchem.com/products/S31-201.html

$$$$
Capecitabine.cdx
csChFnd80/08032010512D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9161    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6286    3.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5687    4.6799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8663    5.8966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4921    5.6045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4357    7.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4517    6.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9610    4.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  6  0  0  0
 13 15  1  6  0  0  0
 11 16  1  1  0  0  0
  8  5  1  1  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (53)
96

>  <Formula> (53)
C15H22FN3O6

>  <MolWeight> (53)
359.3500832

>  <Cat> (53)
S1156

>  <Name> (53)
Capecitabine (Xeloda)

>  <Synonyms> (53)
Captabin 

>  <Target> (53)
DNA/RNA Synthesis

>  <Form> (53)
Free Base

>  <CAS> (53)
154361-50-9

>  <URL> (53)
http://www.selleckchem.com/products/Capecitabine(Xeloda).html

$$$$
TGX-221.cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  5 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20  6  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (54)
99

>  <Formula> (54)
C21H24N4O2

>  <MolWeight> (54)
364.44086

>  <Cat> (54)
S1169

>  <Name> (54)
TGX-221

>  <Synonyms> (54)
N/A

>  <Target> (54)
PI3K

>  <Form> (54)
Free Base

>  <CAS> (54)
663619-89-4

>  <URL> (54)
http://www.selleckchem.com/products/TGX-221.html

$$$$
cyc116.cdx
csChFnd80/08032010512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865    4.3257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233    6.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2171    7.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7108    5.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24  7  2  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (55)
101

>  <Formula> (55)
C18H20N6OS

>  <MolWeight> (55)
368.456

>  <Cat> (55)
S1171

>  <Name> (55)
CYC116

>  <Synonyms> (55)
N/A

>  <Target> (55)
Aurora Kinase, VEGFR

>  <Form> (55)
Free Base

>  <CAS> (55)
693228-63-6

>  <URL> (55)
http://www.selleckchem.com/products/CYC116.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    9.3210   10.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3210    9.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    8.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7458    9.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7458   10.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334   11.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2806    8.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8500    7.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    7.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159    8.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    7.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    8.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    7.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    7.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    6.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    5.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (56)
102

>  <Formula> (56)
C21H20N4

>  <MolWeight> (56)
328.4103

>  <Cat> (56)
S1172

>  <Name> (56)
JNJ 26854165 (Serdemetan)

>  <Synonyms> (56)
N/A 

>  <Target> (56)
p53 

>  <Form> (56)
Free Base

>  <CAS> (56)
881202-45-5

>  <URL> (56)
http://www.selleckchem.com/products/JNJ-26854165.html

$$$$
BIIB021 (CNF2024).cdx
csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.7842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    1.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    2.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665    3.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    4.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (57)
104

>  <Formula> (57)
C14H15ClN6O

>  <MolWeight> (57)
318.7615

>  <Cat> (57)
S1175

>  <Name> (57)
BIIB021

>  <Synonyms> (57)
CNF2024

>  <Target> (57)
HSP

>  <Form> (57)
Free Base

>  <CAS> (57)
848695-25-0

>  <URL> (57)
http://www.selleckchem.com/products/BIIB021.html

$$$$
XAV-939.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8903    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    1.0249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (58)
109

>  <Formula> (58)
C14H11F3N2OS

>  <MolWeight> (58)
312.3101496

>  <Cat> (58)
S1180

>  <Name> (58)
XAV-939

>  <Synonyms> (58)
N/A 

>  <Target> (58)
Wnt/beta-catenin

>  <Form> (58)
Free Base

>  <CAS> (58)
284028-89-3

>  <URL> (58)
http://www.selleckchem.com/products/XAV-939.html

$$$$
ENMD-2076.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    8.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    8.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832    6.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    7.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (59)
110

>  <Formula> (59)
C21H25N7

>  <MolWeight> (59)
375.4701

>  <Cat> (59)
S1181

>  <Name> (59)
ENMD-2076

>  <Synonyms> (59)
N/A 

>  <Target> (59)
Flt, Aurora Kinase, VEGFR

>  <Form> (59)
Tartaric Acid 

>  <CAS> (59)
934353-76-1

>  <URL> (59)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/08032010512D

 51 56  0  0  0  0  0  0  0  0999 V2000
    7.0452    8.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3452    7.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    6.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5609    6.6363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4146    8.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    5.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816    6.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1940    5.9339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1139    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6583    4.6405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0463    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4822    6.7106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4021    7.7596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3220    8.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    8.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4510    6.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9011    5.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8241    6.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0206    3.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3206    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9683    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6060    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    3.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0560    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    4.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    2.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602    3.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    2.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423    4.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777    9.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978   10.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   10.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3853    9.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    9.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9010   11.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8873    8.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663    9.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3126   10.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258   13.0050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   11.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    4.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    8.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    4.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  1 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 44 45  1  0  0  0  0
 35 46  2  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
  9 50  2  0  0  0  0
  6 51  2  0  0  0  0
M  END
>  <Mol_ID> (60)
111

>  <Formula> (60)
C35H46FN5O9S

>  <MolWeight> (60)
731.8312432

>  <Cat> (60)
S1183

>  <Name> (60)
Danoprevir (ITMN-191)

>  <Synonyms> (60)
RG7227, ITMN-191, RO5190591

>  <Target> (60)
Proteasome, HCV Protease

>  <Form> (60)
Free Base

>  <CAS> (60)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

>  <URL> (60)
http://www.selleckchem.com/products/Danoprevir.html

$$$$
Ritonavir.cdx
csChFnd80/08032010512D

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    7.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6389    9.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178    8.9242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   11.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   12.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   13.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   12.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   11.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0247    8.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    8.6088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.5093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.7621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204    7.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    6.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889   10.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847   10.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094    8.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8162    7.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8915    9.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052    7.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6341    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2120    7.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1570    5.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4704    5.2451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3372    6.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5595    7.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    6.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4758    7.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3808    5.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  1  0  0  0  0
 11 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 24 33  1  6  0  0  0
 22 34  2  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 43  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
>  <Mol_ID> (61)
112

>  <Formula> (61)
C37H48N6O5S2

>  <MolWeight> (61)
720.94422

>  <Cat> (61)
S1185

>  <Name> (61)
Ritonavir

>  <Synonyms> (61)
Norvir, Norvir Softgel

>  <Target> (61)
HIV Protease

>  <Form> (61)
Free Base

>  <CAS> (61)
155213-67-5

>  <URL> (61)
http://www.selleckchem.com/products/Ritonavir.html

$$$$
BIBR1532.cdx
csChFnd80/08032010512D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (62)
114

>  <Formula> (62)
C21H17NO3

>  <MolWeight> (62)
331.36458

>  <Cat> (62)
S1186

>  <Name> (62)
BIBR1532

>  <Synonyms> (62)
N/A

>  <Target> (62)
Telomerase

>  <Form> (62)
Free Base

>  <CAS> (62)
321674-73-1

>  <URL> (62)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Raltitrexed.cdx
csChFnd80/08032010512D

 32 34  0  0  0  0  0  0  0  0999 V2000
    4.9695    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.2152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    0.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    3.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    4.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    5.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736    7.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736    4.8207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4965    5.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7965    4.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7965    2.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3965    2.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6965    1.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965    7.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 20 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 30  2  0  0  0  0
 21 31  1  0  0  0  0
 19 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 16 18  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  1  6  0  0  0
M  END
>  <Mol_ID> (63)
119

>  <Formula> (63)
C21H22N4O6S

>  <MolWeight> (63)
458.48758

>  <Cat> (63)
S1192

>  <Name> (63)
Raltitrexed (Tomudex)

>  <Synonyms> (63)
N/A 

>  <Target> (63)
DNA/RNA Synthesis

>  <Form> (63)
Free Base

>  <CAS> (63)
112887-68-0

>  <URL> (63)
http://www.selleckchem.com/products/Raltitrexed.html

$$$$
S119401 CUDC-101.cdx
csChFnd80/08032010512D

 32 34  0  0  0  0  0  0  0  0999 V2000
   14.5113    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7818    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  3  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (64)
120

>  <Formula> (64)
C24H26N4O4

>  <MolWeight> (64)
434.48764

>  <Cat> (64)
S1194

>  <Name> (64)
CUDC-101

>  <Synonyms> (64)
N/A

>  <Target> (64)
HDAC, EGFR, HER2

>  <Form> (64)
Free Base

>  <CAS> (64)
1012054-59-9

>  <URL> (64)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Cladribine.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.7109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    1.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0281    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755    1.2147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0565    2.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6737    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3906    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (65)
122

>  <Formula> (65)
C10H12ClN5O3

>  <MolWeight> (65)
285.68698

>  <Cat> (65)
S1199

>  <Name> (65)
Cladribine

>  <Synonyms> (65)
Leustatin

>  <Target> (65)
DNA/RNA Synthesis

>  <Form> (65)
Free Base

>  <CAS> (65)
4291-63-8

>  <URL> (65)
http://www.selleckchem.com/products/Cladribine.html

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/08032010512D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2856    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    4.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    6.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (66)
123

>  <Formula> (66)
C8H12N4O4

>  <MolWeight> (66)
228.20528

>  <Cat> (66)
S1200

>  <Name> (66)
Decitabine

>  <Synonyms> (66)
Dacogen

>  <Target> (66)
DNA/RNA Synthesis

>  <Form> (66)
Free Base

>  <CAS> (66)
2353-33-5

>  <URL> (66)
http://www.selleckchem.com/products/Decitabine.html

$$$$
Dutasteride.cdx
csChFnd80/08032010512D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   10.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   11.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   11.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938   10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    9.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    9.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    8.4212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   11.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   10.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0496   11.2981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   12.2880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (67)
124

>  <Formula> (67)
C27H30F6N2O2

>  <MolWeight> (67)
528.5297192

>  <Cat> (67)
S1202

>  <Name> (67)
Dutasteride

>  <Synonyms> (67)
Avodart

>  <Target> (67)
5-alpha Reductase

>  <Form> (67)
Free Base

>  <CAS> (67)
164656-23-9

>  <URL> (67)
http://www.selleckchem.com/products/Dutasteride.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/08032010512D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   10.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  1  0  0  0
 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (68)
126

>  <Formula> (68)
C27H30ClNO11

>  <MolWeight> (68)
579.9802

>  <Cat> (68)
S1208

>  <Name> (68)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (68)
N/A 

>  <Target> (68)
Topoisomerase

>  <Form> (68)
Hydrochloride

>  <CAS> (68)
25316-40-9

>  <URL> (68)
http://www.selleckchem.com/products/Adriamycin.html

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/08032010512D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (69)
127

>  <Formula> (69)
C4H3FN2O2

>  <MolWeight> (69)
130.0772232

>  <Cat> (69)
S1209

>  <Name> (69)
Adrucil (Fluorouracil)

>  <Synonyms> (69)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (69)
DNA/RNA Synthesis

>  <Form> (69)
Free Base

>  <CAS> (69)
51-21-8

>  <URL> (69)
http://www.selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/08032010512D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    6.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0449    7.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    8.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518    7.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (70)
129

>  <Formula> (70)
C16H22Cl3N3O2

>  <MolWeight> (70)
394.72378

>  <Cat> (70)
S1212

>  <Name> (70)
Bendamustine HCL 

>  <Synonyms> (70)
Ribomustin, Treanda, SDX-105

>  <Target> (70)
DNA/RNA Synthesis

>  <Form> (70)
Hydrochloride

>  <CAS> (70)
3543-75-7

>  <URL> (70)
http://www.selleckchem.com/products/Bendamustine-Hydrochloride.html

$$$$
Arranon (Nelarabine).cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2563    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5474    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3349    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    6.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (71)
130

>  <Formula> (71)
C11H15N5O5

>  <MolWeight> (71)
297.2673

>  <Cat> (71)
S1213

>  <Name> (71)
Nelarabine (Arranon)

>  <Synonyms> (71)
Arranon

>  <Target> (71)
DNA/RNA Synthesis 

>  <Form> (71)
Free Base

>  <CAS> (71)
121032-29-9

>  <URL> (71)
http://www.selleckchem.com/products/Arranon.html

$$$$
Clofarabine.cdx
csChFnd80/08032010512D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    2.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (72)
131

>  <Formula> (72)
C10H11ClFN5O3

>  <MolWeight> (72)
303.6774432

>  <Cat> (72)
S1218

>  <Name> (72)
Clofarabine

>  <Synonyms> (72)
Clolar, Evoltra

>  <Target> (72)
DNA/RNA Synthesis

>  <Form> (72)
Free Base

>  <CAS> (72)
123318-82-1

>  <URL> (72)
http://www.selleckchem.com/products/Clofarabine.html

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/08032010512D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    1.0271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 10 17  1  6  0  0  0
 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (73)
133

>  <Formula> (73)
C11H17ClN4O4

>  <MolWeight> (73)
304.73008

>  <Cat> (73)
S1222

>  <Name> (73)
Dexrazoxane Hydrochloride

>  <Synonyms> (73)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (73)
Others

>  <Form> (73)
Hydrochloride

>  <CAS> (73)
149003-01-0

>  <URL> (73)
http://www.selleckchem.com/products/Dexrazoxane-Hydrochloride.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/08032010512D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    8.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8293    7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1816    7.6409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5439    8.9932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5540    9.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2017    9.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    9.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151   11.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8915    9.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681    6.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 22 29  1  1  0  0  0
 24 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (74)
134

>  <Formula> (74)
C27H30ClNO11

>  <MolWeight> (74)
579.9802

>  <Cat> (74)
S1223

>  <Name> (74)
Epirubicin Hydrochloride

>  <Synonyms> (74)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (74)
Topoisomerase 

>  <Form> (74)
Hydrochloride

>  <CAS> (74)
56390-09-1

>  <URL> (74)
http://www.selleckchem.com/products/Ellence.html

$$$$
Etoposide.cdx
csChFnd80/08032010512D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0538    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    5.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    8.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    9.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    9.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    4.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4103    3.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  1  0  0  0
  6 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 35  1  0  0  0  0
 34 45  1  6  0  0  0
 35 46  1  1  0  0  0
 43 47  1  6  0  0  0
M  END
>  <Mol_ID> (75)
135

>  <Formula> (75)
C29H32O13

>  <MolWeight> (75)
588.55658

>  <Cat> (75)
S1225

>  <Name> (75)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (75)
Vepesid 

>  <Target> (75)
Topoisomerase

>  <Form> (75)
Free Base

>  <CAS> (75)
33419-42-0

>  <URL> (75)
http://www.selleckchem.com/products/Etopophos.html

$$$$
KU-0063794.cdx
csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (76)
136

>  <Formula> (76)
C25H31N5O4

>  <MolWeight> (76)
465.54474

>  <Cat> (76)
S1226

>  <Name> (76)
Ku-0063794

>  <Synonyms> (76)
N/A

>  <Target> (76)
mTOR 

>  <Form> (76)
Free Base

>  <CAS> (76)
938440-64-3

>  <URL> (76)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6165    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0089    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3000    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0875    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115    4.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9905    4.6985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5599    3.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211    5.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695    5.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9457    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (77)
138

>  <Formula> (77)
C10H13FN5O7P

>  <MolWeight> (77)
365.2116842

>  <Cat> (77)
S1229

>  <Name> (77)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (77)
N/A 

>  <Target> (77)
DNA/RNA Synthesis

>  <Form> (77)
Phosphate

>  <CAS> (77)
75607-67-9

>  <URL> (77)
http://www.selleckchem.com/products/Fludara.html

$$$$
Topotecan.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    6.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    2.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 16  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (78)
139

>  <Formula> (78)
C23H24ClN3O5

>  <MolWeight> (78)
457.90676

>  <Cat> (78)
S1231

>  <Name> (78)
Topotecan HCl

>  <Synonyms> (78)
Hycamtin, NSC 609699

>  <Target> (78)
Topoisomerase 

>  <Form> (78)
Hydrochloride

>  <CAS> (78)
119413-54-6

>  <URL> (78)
http://www.selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (79)
140

>  <Formula> (79)
C19H26O3

>  <MolWeight> (79)
302.40794

>  <Cat> (79)
S1233

>  <Name> (79)
2-Methoxyestradiol

>  <Synonyms> (79)
2-ME2

>  <Target> (79)
HIF

>  <Form> (79)
Free Base

>  <CAS> (79)
362-07-2

>  <URL> (79)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/08032010512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (80)
142

>  <Formula> (80)
C6H6N6O2

>  <MolWeight> (80)
194.15084

>  <Cat> (80)
S1237

>  <Name> (80)
Temozolomide

>  <Synonyms> (80)
Methazolastone, Temodar, Temodal

>  <Target> (80)
DNA/RNA Synthesis

>  <Form> (80)
Free Base

>  <CAS> (80)
85622-93-1

>  <URL> (80)
http://www.selleckchem.com/products/Methazolastone.html

$$$$
JNJ-7706621.cdx
csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    4.8115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    4.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    2.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688    2.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778    3.4569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9434    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0720    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3510    1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4836    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    3.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583    4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6512    4.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968    0.3832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0892    0.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 18 27  2  0  0  0  0
M  END
>  <Mol_ID> (81)
146

>  <Formula> (81)
C15H12F2N6O3S

>  <MolWeight> (81)
394.3559864

>  <Cat> (81)
S1249

>  <Name> (81)
JNJ-7706621

>  <Synonyms> (81)
N/A 

>  <Target> (81)
CDK, Aurora Kinase

>  <Form> (81)
Free Base

>  <CAS> (81)
443797-96-4

>  <URL> (81)
http://www.selleckchem.com/products/JNJ-7706621.html

$$$$
s4261.cdx
csChFnd80/08032010512D

 26 30  0  0  0  0  0  0  0  0999 V2000
    2.2528    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    4.9000    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
    1.0422    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9517    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    5.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    5.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    5.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4365    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9229    7.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    7.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    4.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9775    4.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    4.6057    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (82)
153

>  <Formula> (82)
C18H18ClMnN2O4

>  <MolWeight> (82)
416.737569

>  <Cat> (82)
S4261

>  <Name> (82)
EUK 134

>  <Synonyms> (82)
N/A

>  <Target> (82)
Beta Amyloid

>  <Form> (82)
Complex

>  <CAS> (82)
81065-76-1

>  <URL> (82)
http://www.selleckchem.com/products/euk-134.html

$$$$
BMS-708163.cdx
csChFnd80/08032010512D

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.0247    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    5.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    6.5761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0247    6.5761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    7.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    7.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2247    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    7.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    7.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6198    6.5761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    1.6834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8041    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9367    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    6.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.4688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
  2 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  7  2  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 10 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (83)
156

>  <Formula> (83)
C20H17ClF4N4O4S

>  <MolWeight> (83)
520.8849928

>  <Cat> (83)
S1262

>  <Name> (83)
BMS-708163 (Avagacestat)

>  <Synonyms> (83)
N/A 

>  <Target> (83)
Gamma-secretase

>  <Form> (83)
Free Base

>  <CAS> (83)
1146699-66-2

>  <URL> (83)
http://www.selleckchem.com/products/BMS-708163.html

$$$$
WYE-354.cdx
csChFnd80/08032010512D

 36 40  0  0  0  0  0  0  0  0999 V2000
    4.8329    6.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.0861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   10.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   12.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   13.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   12.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    6.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    7.4861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    8.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6535    5.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7167    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1493    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5187    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4555    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0229    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9498    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0163    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2480    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (84)
158

>  <Formula> (84)
C24H29N7O5

>  <MolWeight> (84)
495.53096

>  <Cat> (84)
S1266

>  <Name> (84)
WYE-354

>  <Synonyms> (84)
N/A

>  <Target> (84)
mTOR 

>  <Form> (84)
Free Base

>  <CAS> (84)
1062169-56-5

>  <URL> (84)
http://www.selleckchem.com/products/WYE-354.html

$$$$
Altretamine.cdx
csChFnd80/08032010512D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    5.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (85)
161

>  <Formula> (85)
C9H18N6

>  <MolWeight> (85)
210.27942

>  <Cat> (85)
S1278

>  <Name> (85)
Altretamine (Hexalen)

>  <Synonyms> (85)
Hexalen

>  <Target> (85)
DNA alkylator

>  <Form> (85)
Free Base

>  <CAS> (85)
645-05-6

>  <URL> (85)
http://www.selleckchem.com/products/Altretamine.html

$$$$
Carmofur.cdx
csChFnd80/08032010512D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (86)
168

>  <Formula> (86)
C11H16FN3O3

>  <MolWeight> (86)
257.2614432

>  <Cat> (86)
S1289

>  <Name> (86)
Carmofur

>  <Synonyms> (86)
HCFU

>  <Target> (86)
Antimetabolites

>  <Form> (86)
Free Base

>  <CAS> (86)
61422-45-5

>  <URL> (86)
http://www.selleckchem.com/products/Carmofur.html

$$$$
Celastrol.cdx
csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3928    9.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7928    9.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
 21 30  1  1  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (87)
169

>  <Formula> (87)
C29H38O4

>  <MolWeight> (87)
450.60962

>  <Cat> (87)
S1290

>  <Name> (87)
Celastrol

>  <Synonyms> (87)
N/A

>  <Target> (87)
Proteasome

>  <Form> (87)
Free Base

>  <CAS> (87)
34157-83-0

>  <URL> (87)
http://www.selleckchem.com/products/Celastrol.html

$$$$
Hydroxyurea.cdx
csChFnd80/08032010512D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (88)
185

>  <Formula> (88)
CH4N2O2

>  <MolWeight> (88)
76.05466

>  <Cat> (88)
S1896

>  <Name> (88)
Hydroxyurea (Cytodrox)

>  <Synonyms> (88)
Hydrea, Biosupressin

>  <Target> (88)
DNA/RNA Synthesis

>  <Form> (88)
Free Base

>  <CAS> (88)
127-07-1

>  <URL> (88)
http://www.selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
IOSAT (potassium iodide).cdx
csChFnd80/08032010512D

  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <Mol_ID> (89)
186

>  <Formula> (89)
IK

>  <MolWeight> (89)
166.00277

>  <Cat> (89)
S1897

>  <Name> (89)
Potassium iodide

>  <Synonyms> (89)
N/A 

>  <Target> (89)
Others

>  <Form> (89)
Inorganic salt

>  <CAS> (89)
7681-11-0

>  <URL> (89)
http://www.selleckchem.com/products/Potassium-iodide.html

$$$$
Nicotinamide.cdx
csChFnd80/08032010512D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (90)
188

>  <Formula> (90)
C6H6N2O

>  <MolWeight> (90)
122.12464

>  <Cat> (90)
S1899

>  <Name> (90)
Nicotinamide (Vitamin B3)

>  <Synonyms> (90)
Niacinamide

>  <Target> (90)
Sirtuin

>  <Form> (90)
Free Base

>  <CAS> (90)
98-92-0

>  <URL> (90)
http://www.selleckchem.com/products/Nicotinamide(Niacinamide).html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (91)
191

>  <Formula> (91)
C6H9N3O3

>  <MolWeight> (91)
171.15396

>  <Cat> (91)
S1907

>  <Name> (91)
Metronidazole (Flagyl)

>  <Synonyms> (91)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (91)
DNA/RNA Synthesis

>  <Form> (91)
Free Base

>  <CAS> (91)
443-48-1

>  <URL> (91)
http://www.selleckchem.com/products/Metronidazole(Flagyl).html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/08032010512D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (92)
193

>  <Formula> (92)
C24H25FNNaO4

>  <MolWeight> (92)
433.4477732

>  <Cat> (92)
S1909

>  <Name> (92)
Fluvastatin sodium (Lescol)

>  <Synonyms> (92)
Vastin

>  <Target> (92)
HMG-CoA Reductase

>  <Form> (92)
Sodium

>  <CAS> (92)
93957-55-2

>  <URL> (92)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
Floxuridine.cdx
csChFnd80/08032010512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (93)
205

>  <Formula> (93)
C9H11FN2O5

>  <MolWeight> (93)
246.1924432

>  <Cat> (93)
S1299

>  <Name> (93)
Floxuridine

>  <Synonyms> (93)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (93)
DNA/RNA Synthesis

>  <Form> (93)
Free Base

>  <CAS> (93)
50-91-9

>  <URL> (93)
http://www.selleckchem.com/products/Floxuridine.html

$$$$
Ftorafur.cdx
csChFnd80/08032010512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    2.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4342    1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (94)
206

>  <Formula> (94)
C8H9FN2O3

>  <MolWeight> (94)
200.1670632

>  <Cat> (94)
S1300

>  <Name> (94)
Tegafur (FT-207, NSC 148958)

>  <Synonyms> (94)
N/A

>  <Target> (94)
DNA/RNA Synthesis

>  <Form> (94)
Free Base

>  <CAS> (94)
17902-23-7

>  <URL> (94)
http://www.selleckchem.com/products/Ftorafur.html

$$$$
1.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1387    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3244    9.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 20 27  1  0  0  0  0
 23 28  1  6  0  0  0
M  END
>  <Mol_ID> (95)
207

>  <Formula> (95)
C18H16F2N4O2S

>  <MolWeight> (95)
390.4070464

>  <Cat> (95)
S2156

>  <Name> (95)
LY2886721

>  <Synonyms> (95)
N/A 

>  <Target> (95)
BACE

>  <Form> (95)
Free Base

>  <CAS> (95)
1262036-50-9

>  <URL> (95)
http://www.selleckchem.com/products/LY-2886721.html

$$$$
Ifosfamide.cdx
csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (96)
208

>  <Formula> (96)
C7H15Cl2N2O2P

>  <MolWeight> (96)
261.085961

>  <Cat> (96)
S1302

>  <Name> (96)
Ifosfamide

>  <Synonyms> (96)
Mitoxana, Ifex

>  <Target> (96)
DNA/RNA Synthesis

>  <Form> (96)
Free Base

>  <CAS> (96)
3778-73-2

>  <URL> (96)
http://www.selleckchem.com/products/Ifosfamide.html

$$$$
Mercaptopurine.cdx
csChFnd80/08032010512D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (97)
210

>  <Formula> (97)
C5H4N4S

>  <MolWeight> (97)
152.17706

>  <Cat> (97)
S1305

>  <Name> (97)
Mercaptopurine (6-MP)

>  <Synonyms> (97)
N/A

>  <Target> (97)
DNA/RNA Synthesis 

>  <Form> (97)
Free Base

>  <CAS> (97)
50-44-2

>  <URL> (97)
http://www.selleckchem.com/products/Mercaptopurine.html

$$$$
Streptozocin.cdx
csChFnd80/08032010512D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  4  8  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (98)
211

>  <Formula> (98)
C8H15N3O7

>  <MolWeight> (98)
265.2206

>  <Cat> (98)
S1312

>  <Name> (98)
Streptozotocin (STZ)

>  <Synonyms> (98)
NSC-85998

>  <Target> (98)
DNA alkylator

>  <Form> (98)
Free Base

>  <CAS> (98)
18883-66-4

>  <URL> (98)
http://www.selleckchem.com/products/Streptozotocin.html

$$$$
Alizarin.cdx
csChFnd80/08032010512D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (99)
213

>  <Formula> (99)
C14H8O4

>  <MolWeight> (99)
240.21092

>  <Cat> (99)
S2526

>  <Name> (99)
Alizarin

>  <Synonyms> (99)
Anthraquinonic

>  <Target> (99)
P450 (e.g. CYP17)

>  <Form> (99)
Free Base

>  <CAS> (99)
72-48-0

>  <URL> (99)
http://www.selleckchem.com/products/Alizarin.html

$$$$
Costunolide.cdx
csChFnd80/08032010512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (100)
214

>  <Formula> (100)
C15H20O2

>  <MolWeight> (100)
232.3181

>  <Cat> (100)
S1319

>  <Name> (100)
Costunolide

>  <Synonyms> (100)
N/A

>  <Target> (100)
Telomerase

>  <Form> (100)
Free Base

>  <CAS> (100)
553-21-9

>  <URL> (100)
http://www.selleckchem.com/products/Costunolide.html

$$$$
Dexamethasone.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8650    8.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (101)
215

>  <Formula> (101)
C22H29FO5

>  <MolWeight> (101)
392.4610632

>  <Cat> (101)
S1322

>  <Name> (101)
Dexamethasone

>  <Synonyms> (101)
Decadron

>  <Target> (101)
IL Receptor

>  <Form> (101)
Free Base

>  <CAS> (101)
18296

>  <URL> (101)
http://www.selleckchem.com/products/Dexamethasone.html

$$$$
Flupirtine maleate.cdx
csChFnd80/08032010512D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8968    4.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8902    3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2425    4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5279    2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2359    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5882    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781    2.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9505    4.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (102)
222

>  <Formula> (102)
C19H21FN4O6

>  <MolWeight> (102)
420.3916432

>  <Cat> (102)
S1334

>  <Name> (102)
Flupirtine maleate

>  <Synonyms> (102)
Katadolon

>  <Target> (102)
Antimetabolites

>  <Form> (102)
Maleate

>  <CAS> (102)
75507-68-5

>  <URL> (102)
http://www.selleckchem.com/products/Flupirtine-maleate.html

$$$$
Gatifloxacin.cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (103)
223

>  <Formula> (103)
C19H22FN3O4

>  <MolWeight> (103)
375.3940832

>  <Cat> (103)
S1340

>  <Name> (103)
Gatifloxacin

>  <Synonyms> (103)
AM-1155, CG5501, BMS-206584

>  <Target> (103)
Topoisomerase

>  <Form> (103)
Free Base

>  <CAS> (103)
112811-59-3

>  <URL> (103)
http://www.selleckchem.com/products/Gatifloxacin.html

$$$$
Glimepiride.cdx
csChFnd80/08032010512D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0066    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2191    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2191    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0066    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6397    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    5.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    5.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    2.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
  7 19  2  0  0  0  0
  7 20  2  0  0  0  0
  2 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 22  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (104)
226

>  <Formula> (104)
C24H34N4O5S

>  <MolWeight> (104)
490.61556

>  <Cat> (104)
S1344

>  <Name> (104)
Glimepiride

>  <Synonyms> (104)
Amaryl, Glista OD

>  <Target> (104)
DPP-4

>  <Form> (104)
Free Base

>  <CAS> (104)
93479-97-1

>  <URL> (104)
http://www.selleckchem.com/products/Glimepiride.html

$$$$
TG100-115.cdx
csChFnd80/08032010512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (105)
227

>  <Formula> (105)
C18H14N6O2

>  <MolWeight> (105)
346.34276

>  <Cat> (105)
S1352

>  <Name> (105)
TG100-115

>  <Synonyms> (105)
N/A

>  <Target> (105)
PI3K

>  <Form> (105)
Free Base

>  <CAS> (105)
677297-51-7

>  <URL> (105)
http://www.selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/08032010512D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    2.1000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.7322    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9900    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    3.8663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8868    3.8663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (106)
228

>  <Formula> (106)
C16H14F3N3O2S

>  <MolWeight> (106)
369.3614696

>  <Cat> (106)
S1354

>  <Name> (106)
Lansoprazole

>  <Synonyms> (106)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (106)
Proton Pump

>  <Form> (106)
Free Base

>  <CAS> (106)
103577-45-3

>  <URL> (106)
http://www.selleckchem.com/products/Lansoprazole.html

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/08032010512D

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.8798    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8798    3.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    5.6415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    5.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    4.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    7.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    7.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    7.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    4.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    7.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6592    1.4516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0286    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7286    2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7919    3.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7253    4.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9378    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9378    7.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7253    7.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    7.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1161    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1460    7.7367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    7.7367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  3  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24  8  2  0  0  0  0
  7 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29  7  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (107)
235

>  <Formula> (107)
C22H19Cl3N8

>  <MolWeight> (107)
501.79886

>  <Cat> (107)
S2924

>  <Name> (107)
CHIR-99021 (CT99021) HCl

>  <Synonyms> (107)
N/A

>  <Target> (107)
PI3K/Akt/mTOR

>  <Form> (107)
Hydrochloride

>  <CAS> (107)
252917-06-9 (free base)

>  <URL> (107)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
Amonafide.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 21  2  0  0  0  0
M  END
>  <Mol_ID> (108)
237

>  <Formula> (108)
C16H17N3O2

>  <MolWeight> (108)
283.32508

>  <Cat> (108)
S1367

>  <Name> (108)
Amonafide

>  <Synonyms> (108)
AS1413, Xanafide, Quinamed

>  <Target> (108)
Topoisomerase

>  <Form> (108)
Free Base

>  <CAS> (108)
69408-81-7

>  <URL> (108)
http://www.selleckchem.com/products/Amonafide.html

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/08032010512D

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8867    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   11.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620   12.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   15.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   14.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   13.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 16 32  1  1  0  0  0
 24 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 37  1  0  0  0  0
 45 46  2  0  0  0  0
 36 34  1  6  0  0  0
M  END
>  <Mol_ID> (109)
241

>  <Formula> (109)
C37H48N4O5

>  <MolWeight> (109)
628.80082

>  <Cat> (109)
S1380

>  <Name> (109)
Lopinavir (ABT-378)

>  <Synonyms> (109)
ABT-378

>  <Target> (109)
HIV Protease

>  <Form> (109)
Free Base

>  <CAS> (109)
192725-17-0

>  <URL> (109)
http://www.selleckchem.com/products/Lopinavir.html

$$$$
Nafamostat mesylate.cdx
csChFnd80/08032010512D

 36 36  0  0  0  0  0  0  0  0999 V2000
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    0.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2940    4.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950    3.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9930    5.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5048    3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832    5.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    4.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    3.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    5.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    5.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (110)
245

>  <Formula> (110)
C21H25N5O8S2

>  <MolWeight> (110)
539.5819

>  <Cat> (110)
S1386

>  <Name> (110)
Nafamostat mesylate

>  <Synonyms> (110)
Futhan, FUT-175

>  <Target> (110)
Proteasome

>  <Form> (110)
Dimesylate

>  <CAS> (110)
82956-11-4

>  <URL> (110)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Omeprazole.cdx
csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    3.6289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.0884    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2836    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (111)
247

>  <Formula> (111)
C17H19N3O3S

>  <MolWeight> (111)
345.41606

>  <Cat> (111)
S1389

>  <Name> (111)
Omeprazole (Prilosec)

>  <Synonyms> (111)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (111)
Proton Pump, ATPase

>  <Form> (111)
Free Base

>  <CAS> (111)
73590-58-6

>  <URL> (111)
http://www.selleckchem.com/products/Omeprazole.html

$$$$
resveratrol.cdx
csChFnd80/08032010512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (112)
251

>  <Formula> (112)
C14H12O3

>  <MolWeight> (112)
228.24328

>  <Cat> (112)
S1396

>  <Name> (112)
Resveratrol

>  <Synonyms> (112)
N/A

>  <Target> (112)
Sirtuin

>  <Form> (112)
Free Base

>  <CAS> (112)
501-36-0

>  <URL> (112)
http://www.selleckchem.com/products/Resveratrol.html

$$$$
Droxinostat.cdx
csChFnd80/08032010512D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (113)
264

>  <Formula> (113)
C11H14ClNO3

>  <MolWeight> (113)
243.68676

>  <Cat> (113)
S1422

>  <Name> (113)
Droxinostat

>  <Synonyms> (113)
N/A

>  <Target> (113)
HDAC 

>  <Form> (113)
Free Base

>  <CAS> (113)
99873-43-5

>  <URL> (113)
http://www.selleckchem.com/products/Droxinostat.html

$$$$
Topiramate.cdx
csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    1.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5240    3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    4.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    4.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    6.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    3.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (114)
272

>  <Formula> (114)
C12H21NO8S

>  <MolWeight> (114)
339.36204

>  <Cat> (114)
S1438

>  <Name> (114)
Topiramate

>  <Synonyms> (114)
Topamax

>  <Target> (114)
Carbonic Anhydrase

>  <Form> (114)
Free Base

>  <CAS> (114)
97240-79-4

>  <URL> (114)
http://www.selleckchem.com/products/Topiramate.html

$$$$
Zonisamide.cdx
csChFnd80/08032010512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.7698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (115)
278

>  <Formula> (115)
C8H8N2O3S

>  <MolWeight> (115)
212.22572

>  <Cat> (115)
S1445

>  <Name> (115)
Zonisamide

>  <Synonyms> (115)
Zonegran

>  <Target> (115)
Sodium Channel

>  <Form> (115)
Free Base

>  <CAS> (115)
68291-97-4

>  <URL> (115)
http://www.selleckchem.com/products/Zonisamide.html

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/08032010512D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (116)
279

>  <Formula> (116)
C31H31ClFN7O2

>  <MolWeight> (116)
588.0749432

>  <Cat> (116)
S1451

>  <Name> (116)
Aurora A Inhibitor I

>  <Synonyms> (116)
N/A

>  <Target> (116)
Aurora Kinase

>  <Form> (116)
Free Base

>  <CAS> (116)
1158838-45-9

>  <URL> (116)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
PHA-6806320.cdx
csChFnd80/08032010512D

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.5914   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3828   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   11.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892   11.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4763   11.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4763    9.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8720    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952    8.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272    8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272   10.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952   10.4676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952    6.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272    6.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8504    7.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    5.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8066    4.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4716    4.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8328    2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8425    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2050    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5481    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1857    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4944    2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1726    3.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5207    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5075    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (117)
282

>  <Formula> (117)
C28H35N7O2

>  <MolWeight> (117)
501.6232

>  <Cat> (117)
S1454

>  <Name> (117)
PHA-680632

>  <Synonyms> (117)
N/A

>  <Target> (117)
Aurora Kinase

>  <Form> (117)
Free Base

>  <CAS> (117)
398493-79-3

>  <URL> (117)
http://www.selleckchem.com/products/PHA-680632.html

$$$$
Thiazovivin.cdx
csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.9611    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611    0.5082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    2.3409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    2.7283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6034    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7009    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4009    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7009    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6009    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (118)
285

>  <Formula> (118)
C15H13N5OS

>  <MolWeight> (118)
311.36162

>  <Cat> (118)
S1459

>  <Name> (118)
Thiazovivin

>  <Synonyms> (118)
N/A

>  <Target> (118)
ROCK

>  <Form> (118)
Free Base

>  <CAS> (118)
1226056-71-8

>  <URL> (118)
http://www.selleckchem.com/products/Thiazovivin.html

$$$$
FG-4592.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8455    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (119)
287

>  <Formula> (119)
C19H16N2O5

>  <MolWeight> (119)
352.34074

>  <Cat> (119)
S1007

>  <Name> (119)
Roxadustat (FG-4592)

>  <Synonyms> (119)
N/A 

>  <Target> (119)
HIF

>  <Form> (119)
Free Base

>  <CAS> (119)
808118-40-3

>  <URL> (119)
http://www.selleckchem.com/products/fg-4592.html

$$$$
Doxercalciferol.cdx
csChFnd80/08032010512D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0977    8.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4977    8.8571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5928    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5001    6.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1952   10.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  6  0  0  0
  2 12  1  1  0  0  0
  3 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15 21  1  1  0  0  0
 14 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  6  0  0  0
 20 31  1  6  0  0  0
 26 32  1  1  0  0  0
M  END
>  <Mol_ID> (120)
289

>  <Formula> (120)
C28H44O2

>  <MolWeight> (120)
412.64776

>  <Cat> (120)
S1467

>  <Name> (120)
Doxercalciferol (Hectorol)

>  <Synonyms> (120)
Hectorol

>  <Target> (120)
Vitamin

>  <Form> (120)
Free Base

>  <CAS> (120)
54573-75-0

>  <URL> (120)
http://www.selleckchem.com/products/Doxercalciferol(Hectorol).html

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.5240    6.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364    4.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    5.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    6.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364    7.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    4.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737    5.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737    6.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    7.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    9.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4613    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8613    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5819    7.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7902    6.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5819    9.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7364    3.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    2.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    7.6538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    4.8587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8000    3.1753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1694    3.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    5.6622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 23 30  1  1  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (121)
291

>  <Formula> (121)
C21H25ClFN3O4

>  <MolWeight> (121)
437.8923032

>  <Cat> (121)
S1465

>  <Name> (121)
Moxifloxacin hydrochloride

>  <Synonyms> (121)
Avelox, Avalox

>  <Target> (121)
Topoisomerase

>  <Form> (121)
Hydrochloride

>  <CAS> (121)
186826-86-8

>  <URL> (121)
http://www.selleckchem.com/products/Moxifloxacin.html

$$$$
GSK429286A.cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    5.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (122)
295

>  <Formula> (122)
C21H16F4N4O2

>  <MolWeight> (122)
432.3709528

>  <Cat> (122)
S1474

>  <Name> (122)
GSK429286A

>  <Synonyms> (122)
N/A

>  <Target> (122)
ROCK 

>  <Form> (122)
Free Base

>  <CAS> (122)
864082-47-3

>  <URL> (122)
http://www.selleckchem.com/products/GSK429286A.html

$$$$
SB525334.cdx
csChFnd80/08032010512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.6789    4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    5.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    2.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    5.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    6.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    5.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    2.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    8.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    9.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    9.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (123)
297

>  <Formula> (123)
C21H21N5

>  <MolWeight> (123)
343.42494

>  <Cat> (123)
S1476

>  <Name> (123)
SB 525334

>  <Synonyms> (123)
N/A

>  <Target> (123)
TGF-beta/Smad

>  <Form> (123)
Free Base

>  <CAS> (123)
356559-20-1

>  <URL> (123)
http://www.selleckchem.com/products/SB-525334.html

$$$$
VX-222.cdx
csChFnd80/08032010512D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.0929    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8805    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3054    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3054    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8847    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3012    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3012    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5094    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7218    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9343    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9343    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7218    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1425    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2471    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    8.4026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    7.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    6.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9471    8.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3471    8.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2495   10.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
  9 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  3  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (124)
298

>  <Formula> (124)
C25H35NO4S

>  <MolWeight> (124)
445.6147

>  <Cat> (124)
S1480

>  <Name> (124)
Lomibuvir (VX-222, VCH-222)

>  <Synonyms> (124)
N/A

>  <Target> (124)
HCV Protease

>  <Form> (124)
Free Base

>  <CAS> (124)
1026785-55-6

>  <URL> (124)
http://www.selleckchem.com/products/VX-222.html

$$$$
BMS-790052.cdx
csChFnd80/08032010512D

 54 59  0  0  0  0  0  0  0  0999 V2000
   12.5495    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9495    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6495    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9495    4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5495    4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8495    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0447    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7447    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1447    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8447    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1447    4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7447    4.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2398    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4544    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315    4.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    4.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    2.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6315    2.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0627    2.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3942    2.7733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3942    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0627    4.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713    1.9532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8398    2.3859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1713    0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    3.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.0028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6212    4.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    1.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4793    3.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    5.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5229    4.9933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8544    4.5607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6773    5.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8544    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5229    6.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2855    3.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6501    2.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3520    2.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5837    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9483    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1525    5.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0813    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.4459    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3794    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8770    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7441    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    5.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    4.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 13  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  6  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 34 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
 35 39  1  6  0  0  0
 23 27  1  6  0  0  0
M  END
>  <Mol_ID> (125)
300

>  <Formula> (125)
C40H50N8O6

>  <MolWeight> (125)
738.875

>  <Cat> (125)
S1482

>  <Name> (125)
Daclatasvir (BMS-790052)

>  <Synonyms> (125)
N/A

>  <Target> (125)
HCV Protease

>  <Form> (125)
Free Base

>  <CAS> (125)
1009119-64-5

>  <URL> (125)
http://www.selleckchem.com/products/BMS-790052.html

$$$$
MC-1568.cdx
csChFnd80/08032010512D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0221    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0822    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3826    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8075    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0199    2.2810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8075    0.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2324    1.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (126)
302

>  <Formula> (126)
C17H15FN2O3

>  <MolWeight> (126)
314.3110032

>  <Cat> (126)
S1484

>  <Name> (126)
MC1568

>  <Synonyms> (126)
N/A

>  <Target> (126)
HDAC 

>  <Form> (126)
Free Base

>  <CAS> (126)
852475-26-4

>  <URL> (126)
http://www.selleckchem.com/products/MC1568.html

$$$$

csChFnd80/08032010512D

 24 25  0  0  0  0  0  0  0  0999 V2000
    8.1936   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8267   -5.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -2.8023    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -5.5974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753   -6.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9730   -6.9898    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3424   -7.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0424   -6.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1056   -5.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4680   -3.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099   -8.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0898   -9.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6573  -10.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7023   -9.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -4.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -4.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  7  2  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (127)
307

>  <Formula> (127)
C14H16ClN3O4S2

>  <MolWeight> (127)
389.87754

>  <Cat> (127)
S1489

>  <Name> (127)
PIK-93

>  <Synonyms> (127)
N/A

>  <Target> (127)
PI3K, VEGFR

>  <Form> (127)
Free Base

>  <CAS> (127)
593960-11-3

>  <URL> (127)
http://www.selleckchem.com/products/PIK-93.html

$$$$
Fludarabine.cdx
csChFnd80/08032010512D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0611    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    2.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306    3.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    6.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    1.5482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (128)
309

>  <Formula> (128)
C10H12FN5O4

>  <MolWeight> (128)
285.2317832

>  <Cat> (128)
S1491

>  <Name> (128)
Fludarabine (Fludara)

>  <Synonyms> (128)
F-ara-A, NSC 118218 

>  <Target> (128)
STAT, DNA/RNA Synthesis

>  <Form> (128)
Free Base

>  <CAS> (128)
21679-14-1

>  <URL> (128)
http://www.selleckchem.com/products/Fludarabine(Fludara).html

$$$$
SB 939.cdx
csChFnd80/08032010512D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    5.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    7.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2642    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6336    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0663    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4357    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1295    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3724    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7574    7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1574    7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8574    8.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (129)
316

>  <Formula> (129)
C20H30N4O2

>  <MolWeight> (129)
358.4778

>  <Cat> (129)
S1515

>  <Name> (129)
SB939 (Pracinostat)

>  <Synonyms> (129)
N/A 

>  <Target> (129)
HDAC

>  <Form> (129)
Free Base

>  <CAS> (129)
929016-96-6

>  <URL> (129)
http://www.selleckchem.com/products/SB939.html

$$$$
P529.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3171    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    6.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    6.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3171    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7219    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4244    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7219    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3146    7.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8244    3.6415    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.5244    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5244    4.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 21 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (130)
317

>  <Formula> (130)
C24H22O6

>  <MolWeight> (130)
406.42788

>  <Cat> (130)
S2238

>  <Name> (130)
Palomid 529

>  <Synonyms> (130)
P529

>  <Target> (130)
mTOR

>  <Form> (130)
Free Base

>  <CAS> (130)
914913-88-5

>  <URL> (130)
http://www.selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
csChFnd80/08032010512D

 43 47  0  0  0  0  0  0  0  0999 V2000
    2.8000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    7.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    9.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    2.4207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    3.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    1.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9854    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7854    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0854    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6854    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7830    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1806    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 24  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
M  END
>  <Mol_ID> (131)
318

>  <Formula> (131)
C31H29N5O6S

>  <MolWeight> (131)
599.65686

>  <Cat> (131)
S1523

>  <Name> (131)
XL765

>  <Synonyms> (131)
N/A 

>  <Target> (131)
PI3K, mTOR

>  <Form> (131)
Free Base

>  <CAS> (131)
1349796-36-6

>  <URL> (131)
http://www.selleckchem.com/products/XL765(SAR245409).html#

$$$$
A-966492.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    5.9134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9924    2.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3239    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3239    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 20 16  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (132)
323

>  <Formula> (132)
C18H17FN4O

>  <MolWeight> (132)
324.3521832

>  <Cat> (132)
S2197

>  <Name> (132)
A-966492

>  <Synonyms> (132)
N/A

>  <Target> (132)
PARP

>  <Form> (132)
Free Base

>  <CAS> (132)
934162-61-5

>  <URL> (132)
http://www.selleckchem.com/products/A-966492.html

$$$$
Hesperadin .cdx
csChFnd80/08032010512D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7518    3.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    4.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994    4.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276    6.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    7.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    6.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    5.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130    4.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8140    5.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1764    7.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1864    8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8341    7.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5475    9.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   10.6429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199   11.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300   12.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777   12.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2153   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2053   10.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (133)
324

>  <Formula> (133)
C29H32N4O3S

>  <MolWeight> (133)
516.65438

>  <Cat> (133)
S1529

>  <Name> (133)
Hesperadin

>  <Synonyms> (133)
N/A

>  <Target> (133)
Aurora Kinase

>  <Form> (133)
Free Base

>  <CAS> (133)
422513-13-1

>  <URL> (133)
http://www.selleckchem.com/products/Hesperadin.html

$$$$
Febuxostat.cdx
csChFnd80/08032010512D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    3.6209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    5.5826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5576    7.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    4.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8977    5.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6451    3.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  3  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (134)
333

>  <Formula> (134)
C16H16N2O3S

>  <MolWeight> (134)
316.37484

>  <Cat> (134)
S1547

>  <Name> (134)
Febuxostat (Uloric)

>  <Synonyms> (134)
Adenuric

>  <Target> (134)
Others

>  <Form> (134)
Free Base

>  <CAS> (134)
144060-53-7

>  <URL> (134)
http://www.selleckchem.com/products/Febuxostat(Uloric).html

$$$$
AZD 8055.cdx
csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  1  6  0  0  0
 22 34  1  6  0  0  0
M  END
>  <Mol_ID> (135)
339

>  <Formula> (135)
C25H31N5O4

>  <MolWeight> (135)
465.54474

>  <Cat> (135)
S1555

>  <Name> (135)
AZD8055

>  <Synonyms> (135)
N/A 

>  <Target> (135)
mTOR

>  <Form> (135)
Free Base

>  <CAS> (135)
1009298-09-2

>  <URL> (135)
http://www.selleckchem.com/products/AZD8055.html

$$$$
EX527.cdx
csChFnd80/08032010512D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.2978    3.9405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    3.4087    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8590    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7366    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <Mol_ID> (136)
340

>  <Formula> (136)
C13H13ClN2O

>  <MolWeight> (136)
248.70812

>  <Cat> (136)
S1541

>  <Name> (136)
EX 527

>  <Synonyms> (136)
SEN0014196

>  <Target> (136)
Sirtuin

>  <Form> (136)
Free Base

>  <CAS> (136)
49843-98-3

>  <URL> (136)
http://www.selleckchem.com/products/EX-527.html

$$$$
PHT-427.cdx
csChFnd80/08032010512D

 27 28  0  0  0  0  0  0  0  0999 V2000
    7.4556    4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532    5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532    2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.6893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    0.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    2.3893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608    0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    2.2607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    0.2921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4532    6.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8581    6.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581    7.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9581    7.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6581    8.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0581    8.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7581   10.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1581   10.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8581   11.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2581   11.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9581   12.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3581   12.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (137)
341

>  <Formula> (137)
C20H31N3O2S2

>  <MolWeight> (137)
409.60904

>  <Cat> (137)
S1556

>  <Name> (137)
PHT-427

>  <Synonyms> (137)
N/A 

>  <Target> (137)
Akt, PDK-1

>  <Form> (137)
Free Base

>  <CAS> (137)
1191951-57-1

>  <URL> (137)
http://www.selleckchem.com/products/PHT-427.html

$$$$
AT7867.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
>  <Mol_ID> (138)
344

>  <Formula> (138)
C20H20ClN3

>  <MolWeight> (138)
337.8459

>  <Cat> (138)
S1558

>  <Name> (138)
AT7867

>  <Synonyms> (138)
N/A

>  <Target> (138)
Akt, S6 kinase

>  <Form> (138)
Free Base

>  <CAS> (138)
857531-00-1

>  <URL> (138)
http://www.selleckchem.com/products/AT7867.html

$$$$
KU-60019.cdx
csChFnd80/08032010512D

 39 44  0  0  0  0  0  0  0  0999 V2000
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 25  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
M  END
>  <Mol_ID> (139)
350

>  <Formula> (139)
C30H33N3O5S

>  <MolWeight> (139)
547.66512

>  <Cat> (139)
S1570

>  <Name> (139)
KU-60019

>  <Synonyms> (139)
N/A

>  <Target> (139)
ATM 

>  <Form> (139)
Free Base

>  <CAS> (139)
925701-49-1

>  <URL> (139)
http://www.selleckchem.com/products/KU-60019.html

$$$$
Fasudil HCl.cdx
csChFnd80/08032010512D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    5.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    2.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    1.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (140)
352

>  <Formula> (140)
C14H18ClN3O2S

>  <MolWeight> (140)
327.82962

>  <Cat> (140)
S1573

>  <Name> (140)
Fasudil HCl (HA-1077)

>  <Synonyms> (140)
AT-877 

>  <Target> (140)
ROCK

>  <Form> (140)
Hydrochloride

>  <CAS> (140)
105628-07-7

>  <URL> (140)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/08032010512D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.3036    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    8.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    8.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    7.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    5.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    5.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    7.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    7.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    7.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    6.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    5.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    8.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   10.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   10.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    4.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    2.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    6.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 14  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (141)
353

>  <Formula> (141)
C31H37N5O3

>  <MolWeight> (141)
527.65718

>  <Cat> (141)
S1574

>  <Name> (141)
BIRB 796 (Doramapimod)

>  <Synonyms> (141)
N/A

>  <Target> (141)
p38 MAPK

>  <Form> (141)
Free Base

>  <CAS> (141)
285983-48-4

>  <URL> (141)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Apixaban.cdx
csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.7491    7.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    5.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    6.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    7.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    3.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869    3.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749    4.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9559    5.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    8.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028    8.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    9.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900   10.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942   11.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027    9.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788   12.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6766   13.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    5.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0401    6.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4773    3.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0034    1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8724    4.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653    4.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3938    2.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6129    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9199    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0079    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7889    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5286    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.1521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  2  0  0  0  0
 18 34  2  0  0  0  0
M  END
>  <Mol_ID> (142)
357

>  <Formula> (142)
C25H25N5O4

>  <MolWeight> (142)
459.4971

>  <Cat> (142)
S1593

>  <Name> (142)
Apixaban

>  <Synonyms> (142)
N/A

>  <Target> (142)
Factor Xa 

>  <Form> (142)
Free Base

>  <CAS> (142)
503612-47-3

>  <URL> (142)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Semagacestat.cdx
csChFnd80/08032010512D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9791    1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9791    0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2404    2.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5520    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7177    2.2213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3312    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    5.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832    6.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218    3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 19 10  1  1  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
  2 25  1  6  0  0  0
  8 26  1  6  0  0  0
M  END
>  <Mol_ID> (143)
358

>  <Formula> (143)
C19H27N3O4

>  <MolWeight> (143)
361.43538

>  <Cat> (143)
S1594

>  <Name> (143)
Semagacestat (LY450139)

>  <Synonyms> (143)
LY-450139, LY450139

>  <Target> (143)
Gamma-secretase

>  <Form> (143)
Free Base

>  <CAS> (143)
425386-60-3

>  <URL> (143)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$

csChFnd80/08032010512D

 38 41  0  0  0  0  0  0  0  0999 V2000
    5.2249  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -13.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -13.9902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -11.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2829  -11.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580   -6.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -6.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5618  -11.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4986  -10.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7985   -9.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292   -9.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8861  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153  -12.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8024  -12.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6603  -11.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1311   -9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7440   -9.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 17  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (144)
360

>  <Formula> (144)
C27H30Cl2F2N6O

>  <MolWeight> (144)
563.4695064

>  <Cat> (144)
S2686

>  <Name> (144)
NVP-BSK805 2HCl

>  <Synonyms> (144)
N/A

>  <Target> (144)
JAK

>  <Form> (144)
HCl

>  <CAS> (144)
1092499-93-8 (free base)

>  <URL> (144)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (145)
368

>  <Formula> (145)
C29H35NO2

>  <MolWeight> (145)
429.5937

>  <Cat> (145)
S2606

>  <Name> (145)
Mifepristone (Mifeprex)

>  <Synonyms> (145)
RU-486, Mifegyne 

>  <Target> (145)
Estrogen/progestogen Receptor

>  <Form> (145)
Free Base

>  <CAS> (145)
84371-65-3

>  <URL> (145)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/08032010512D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (146)
374

>  <Formula> (146)
C5H9NO3S

>  <MolWeight> (146)
163.19486

>  <Cat> (146)
S1623

>  <Name> (146)
Acetylcysteine

>  <Synonyms> (146)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (146)
AChR

>  <Form> (146)
Free Base

>  <CAS> (146)
616-91-1

>  <URL> (146)
http://www.selleckchem.com/products/Acetylcysteine.html

$$$$
ALLI (orlistat).cdx
csChFnd80/08032010512D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (147)
379

>  <Formula> (147)
C29H53NO5

>  <MolWeight> (147)
495.73482

>  <Cat> (147)
S1629

>  <Name> (147)
Orlistat (Alli, Xenical)

>  <Synonyms> (147)
Tetrahydrolipstatin

>  <Target> (147)
Lipase

>  <Form> (147)
Free Base

>  <CAS> (147)
96829-58-2

>  <URL> (147)
http://www.selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/08032010512D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (148)
380

>  <Formula> (148)
C5H4N4O

>  <MolWeight> (148)
136.11146

>  <Cat> (148)
S1630

>  <Name> (148)
Allopurinol (Zyloprim)

>  <Synonyms> (148)
Aloprim

>  <Target> (148)
Others

>  <Form> (148)
Free Base

>  <CAS> (148)
315-30-0

>  <URL> (148)
http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (149)
381

>  <Formula> (149)
C5H4N4NaO+

>  <MolWeight> (149)
159.10123

>  <Cat> (149)
S1631

>  <Name> (149)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (149)
 Lopurin, Zyloprim, Aloprim

>  <Target> (149)
Others

>  <Form> (149)
Sodium Salt

>  <CAS> (149)
17795-21-0

>  <URL> (149)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
Artemisinin.cdx
csChFnd80/08032010512D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (150)
390

>  <Formula> (150)
C15H22O5

>  <MolWeight> (150)
282.33218

>  <Cat> (150)
S1282

>  <Name> (150)
Artemisinin

>  <Synonyms> (150)
Qinghaosu

>  <Target> (150)
Antifection

>  <Form> (150)
Free Base

>  <CAS> (150)
63968-64-9

>  <URL> (150)
http://www.selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (151)
391

>  <Formula> (151)
C19H28O8

>  <MolWeight> (151)
384.42082

>  <Cat> (151)
S2265

>  <Name> (151)
Artesunate

>  <Synonyms> (151)
N/A

>  <Target> (151)
STAT

>  <Form> (151)
Free Base

>  <CAS> (151)
88495-63-0

>  <URL> (151)
http://www.selleckchem.com/products/Artesunate.html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/08032010512D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (152)
395

>  <Formula> (152)
C13H12O2

>  <MolWeight> (152)
200.23318

>  <Cat> (152)
S1652

>  <Name> (152)
Monobenzone (Benoquin)

>  <Synonyms> (152)
Benoquin

>  <Target> (152)
Tyrosinase

>  <Form> (152)
Free Base

>  <CAS> (152)
103-16-2

>  <URL> (152)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/08032010512D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (153)
408

>  <Formula> (153)
C11H12Cl2N2O5

>  <MolWeight> (153)
323.12938

>  <Cat> (153)
S1677

>  <Name> (153)
Chloramphenicol (Chloromycetin)

>  <Synonyms> (153)
Alficetyn, Chlornitromycin, Chloromycetin 

>  <Target> (153)
Antifection

>  <Form> (153)
Free Base

>  <CAS> (153)
56-75-7

>  <URL> (153)
http://www.selleckchem.com/products/Chloramphenicol(Chloromycetin).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (154)
410

>  <Formula> (154)
C7H7NO3

>  <MolWeight> (154)
153.13538

>  <Cat> (154)
S1681

>  <Name> (154)
Mesalamine (Lialda)

>  <Synonyms> (154)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (154)
I¦ÊB/IKK

>  <Form> (154)
Free Base

>  <CAS> (154)
89-57-6

>  <URL> (154)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/08032010512D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (155)
416

>  <Formula> (155)
C6H14O6S2

>  <MolWeight> (155)
246.30176

>  <Cat> (155)
S1692

>  <Name> (155)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (155)
Myleran, Busulfex

>  <Target> (155)
NULL

>  <Form> (155)
Free Base

>  <CAS> (155)
55-98-1

>  <URL> (155)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/08032010512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (156)
417

>  <Formula> (156)
C9H11F2N3O4

>  <MolWeight> (156)
263.1981464

>  <Cat> (156)
S1714

>  <Name> (156)
Gemcitabine (Gemzar)

>  <Synonyms> (156)
Gemzar

>  <Target> (156)
Autophagy,DNA/RNA Synthesis

>  <Form> (156)
Free Base

>  <CAS> (156)
95058-81-4 

>  <URL> (156)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/08032010512D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (157)
418

>  <Formula> (157)
C15H12N2O

>  <MolWeight> (157)
236.26858

>  <Cat> (157)
S1693

>  <Name> (157)
Carbamazepine (Carbatrol)

>  <Synonyms> (157)
Equetro, Tegretol, Biston 

>  <Target> (157)
Autophagy,Sodium Channel

>  <Form> (157)
Free Base

>  <CAS> (157)
298-46-4

>  <URL> (157)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (158)
419

>  <Formula> (158)
C21H30O5

>  <MolWeight> (158)
362.4599

>  <Cat> (158)
S1696

>  <Name> (158)
Hydrocortisone (Cortisol)

>  <Synonyms> (158)
Cortisol

>  <Target> (158)
Glucocorticoid Receptor

>  <Form> (158)
Free Base

>  <CAS> (158)
50-23-7

>  <URL> (158)
http://www.selleckchem.com/products/Hydrocortisone.html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/08032010512D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (159)
422

>  <Formula> (159)
C16H31NaO4

>  <MolWeight> (159)
310.40471

>  <Cat> (159)
S1703

>  <Name> (159)
Divalproex sodium

>  <Synonyms> (159)
Depakote, Epival

>  <Target> (159)
HDAC

>  <Form> (159)
Sodium Salt

>  <CAS> (159)
76584-70-8

>  <URL> (159)
http://www.selleckchem.com/products/Divalproex-sodium.html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/08032010512D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (160)
441

>  <Formula> (160)
C11H15NO5

>  <MolWeight> (160)
241.2405

>  <Cat> (160)
S1736

>  <Name> (160)
Methocarbamol (Robaxin)

>  <Synonyms> (160)
Robaxin

>  <Target> (160)
Carbonic Anhydrase

>  <Form> (160)
Free Base

>  <CAS> (160)
532-03-6

>  <URL> (160)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/08032010512D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (161)
443

>  <Formula> (161)
C10H7N3S

>  <MolWeight> (161)
201.24768

>  <Cat> (161)
S1739

>  <Name> (161)
Thiabendazole

>  <Synonyms> (161)
Mintezol, Equizole

>  <Target> (161)
P450 (e.g. CYP17)

>  <Form> (161)
Free Base

>  <CAS> (161)
148-79-8

>  <URL> (161)
http://www.selleckchem.com/products/Thiabendazole.html

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/08032010512D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4955    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (162)
446

>  <Formula> (162)
C21H26N2O7

>  <MolWeight> (162)
418.44034

>  <Cat> (162)
S1747

>  <Name> (162)
Nimodipine (Nimotop)

>  <Synonyms> (162)
Nimotop

>  <Target> (162)
Autophagy,Calcium Channel

>  <Form> (162)
Free Base

>  <CAS> (162)
66085-59-4

>  <URL> (162)
http://www.selleckchem.com/products/Nimodipine(Nimotop).html

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/08032010512D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 14 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  1  0  0  0
  5 31  1  6  0  0  0
  4 32  1  6  0  0  0
  7 33  1  6  0  0  0
  8 34  1  6  0  0  0
 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (163)
454

>  <Formula> (163)
C22H24N2O9

>  <MolWeight> (163)
460.43396

>  <Cat> (163)
S1773

>  <Name> (163)
Oxytetracycline (Terramycin)

>  <Synonyms> (163)
Terramycin, Liquamycin

>  <Target> (163)
NULL

>  <Form> (163)
Free Base

>  <CAS> (163)
79-57-2

>  <URL> (163)
http://www.selleckchem.com/products/Oxytetracycline(Terramycin).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/08032010512D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (164)
455

>  <Formula> (164)
C5H5N5S

>  <MolWeight> (164)
167.1917

>  <Cat> (164)
S1774

>  <Name> (164)
Thioguanine

>  <Synonyms> (164)
6-Thioguanine

>  <Target> (164)
Others

>  <Form> (164)
Free Base

>  <CAS> (164)
154-42-7

>  <URL> (164)
http://www.selleckchem.com/products/Thioguanine.html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/08032010512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (165)
458

>  <Formula> (165)
C10H11F3N2O5

>  <MolWeight> (165)
296.1999496

>  <Cat> (165)
S1778

>  <Name> (165)
Trifluridine (Viroptic)

>  <Synonyms> (165)
Viroptic, Trifluorothymidine

>  <Target> (165)
NULL

>  <Form> (165)
Free Base

>  <CAS> (165)
70-00-8

>  <URL> (165)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/08032010512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (166)
459

>  <Formula> (166)
C8H12N4O5

>  <MolWeight> (166)
244.20468

>  <Cat> (166)
S1782

>  <Name> (166)
Azacitidine (Vidaza)

>  <Synonyms> (166)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (166)
DNA/RNA Synthesis

>  <Form> (166)
Free Base

>  <CAS> (166)
320-67-2

>  <URL> (166)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (167)
460

>  <Formula> (167)
C10H13N5O4

>  <MolWeight> (167)
267.24132

>  <Cat> (167)
S1784

>  <Name> (167)
Vidarabine (Vira-A)

>  <Synonyms> (167)
Vira-A

>  <Target> (167)
5-alpha Reductase 

>  <Form> (167)
Free Base

>  <CAS> (167)
5536-17-4

>  <URL> (167)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/08032010512D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4777    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9026    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1108    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    2.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6364    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0613    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  6  0  0  0
 37 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (168)
461

>  <Formula> (168)
C32H32O13S

>  <MolWeight> (168)
656.65368

>  <Cat> (168)
S1787

>  <Name> (168)
Teniposide (Vumon)

>  <Synonyms> (168)
Vumon, VM-26, Vehem, NSC 122819 

>  <Target> (168)
Topoisomerase

>  <Form> (168)
Free Base

>  <CAS> (168)
29767-20-2

>  <URL> (168)
http://www.selleckchem.com/products/Teniposide(Vumon).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/08032010512D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.6259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.4259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    5.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4291    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    6.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.2332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    2.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3857    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1322    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  3 13  1  6  0  0  0
  8 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 37 38  1  0  0  0  0
  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  6  0  0  0
 24 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  2 49  1  1  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (169)
462

>  <Formula> (169)
C43H51N3O11

>  <MolWeight> (169)
785.87854

>  <Cat> (169)
S1790

>  <Name> (169)
Rifaximin (Xifaxan)

>  <Synonyms> (169)
Rifacol, Fatroximin

>  <Target> (169)
DNA/RNA Synthesis

>  <Form> (169)
Free Base

>  <CAS> (169)
80621-81-4

>  <URL> (169)
http://www.selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
Baricitinib.cdx
csChFnd80/08032010512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    1.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    2.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    2.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    3.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    4.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    8.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    8.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    6.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    5.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    6.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    6.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    7.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5433    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  3  0  0  0  0
  3  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  3  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (170)
472

>  <Formula> (170)
C16H17N7O2S

>  <MolWeight> (170)
371.41688

>  <Cat> (170)
S2851

>  <Name> (170)
Baricitinib (LY3009104)

>  <Synonyms> (170)
INCB 28050

>  <Target> (170)
JAK

>  <Form> (170)
Free Base

>  <CAS> (170)
1187594-09-7

>  <URL> (170)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

$$$$
CEENU (lomustine).cdx
csChFnd80/08032010512D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (171)
476

>  <Formula> (171)
C9H16ClN3O2

>  <MolWeight> (171)
233.69524

>  <Cat> (171)
S1840

>  <Name> (171)
Lomustine (CeeNU)

>  <Synonyms> (171)
CCNU 

>  <Target> (171)
DNA/RNA Synthesis

>  <Form> (171)
Free Base

>  <CAS> (171)
13010-47-4

>  <URL> (171)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

$$$$
Daidzein.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (172)
480

>  <Formula> (172)
C15H10O4

>  <MolWeight> (172)
254.2375

>  <Cat> (172)
S1849

>  <Name> (172)
Daidzein

>  <Synonyms> (172)
N/A

>  <Target> (172)
Others

>  <Form> (172)
Free Base

>  <CAS> (172)
486-66-8 

>  <URL> (172)
http://www.selleckchem.com/products/Daidzein.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/08032010512D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (173)
482

>  <Formula> (173)
C6H7N3O

>  <MolWeight> (173)
137.13928

>  <Cat> (173)
S1937

>  <Name> (173)
Isoniazid (Tubizid)

>  <Synonyms> (173)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (173)
Angiogenesis

>  <Form> (173)
Free Base

>  <CAS> (173)
54-85-3

>  <URL> (173)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    6.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 13 27  1  6  0  0  0
M  END
>  <Mol_ID> (174)
483

>  <Formula> (174)
C18H20FN3O4

>  <MolWeight> (174)
361.3675032

>  <Cat> (174)
S1940

>  <Name> (174)
Levofloxacin (Levaquin)

>  <Synonyms> (174)
Fluoroquinolone

>  <Target> (174)
Topoisomerase

>  <Form> (174)
Free Base

>  <CAS> (174)
100986-85-4

>  <URL> (174)
http://www.selleckchem.com/products/Levofloxacin(Levaquin).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/08032010512D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (175)
485

>  <Formula> (175)
C11H8O2

>  <MolWeight> (175)
172.18002

>  <Cat> (175)
S1949

>  <Name> (175)
Menadione

>  <Synonyms> (175)
Vitamin K3

>  <Target> (175)
DNA/RNA Synthesis,phosphatase

>  <Form> (175)
Free Base

>  <CAS> (175)
58-27-5

>  <URL> (175)
http://www.selleckchem.com/products/Menadione.html

$$$$
Metformin hydrochloride.cdx
csChFnd80/08032010512D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (176)
486

>  <Formula> (176)
C4H12ClN5

>  <MolWeight> (176)
165.62458

>  <Cat> (176)
S1950

>  <Name> (176)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (176)
Glucophage, Riomet, Diabex

>  <Target> (176)
Others

>  <Form> (176)
Hydrochloride

>  <CAS> (176)
1115-70-4

>  <URL> (176)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/08032010512D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (177)
487

>  <Formula> (177)
C12H8O4

>  <MolWeight> (177)
216.18952

>  <Cat> (177)
S1952

>  <Name> (177)
Methoxsalen (Oxsoralen)

>  <Synonyms> (177)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (177)
P450 (e.g. CYP17)

>  <Form> (177)
Free Base

>  <CAS> (177)
298-81-7

>  <URL> (177)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/08032010512D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (178)
492

>  <Formula> (178)
C32H37NO8

>  <MolWeight> (178)
563.63808

>  <Cat> (178)
S1972

>  <Name> (178)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (178)
Istubal

>  <Target> (178)
Estrogen/progestogen Receptor

>  <Form> (178)
Citrate

>  <CAS> (178)
54965-24-1

>  <URL> (178)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  4 11  2  0  0  0  0
M  END
>  <Mol_ID> (179)
495

>  <Formula> (179)
C7H10N2OS

>  <MolWeight> (179)
170.2321

>  <Cat> (179)
S1988

>  <Name> (179)
Propylthiouracil

>  <Synonyms> (179)
6-n-Propylthiouracil

>  <Target> (179)
Others

>  <Form> (179)
Free Base

>  <CAS> (179)
51-52-5

>  <URL> (179)
http://www.selleckchem.com/products/Propylthiouracil.html

$$$$
Silymarin.cdx
csChFnd80/08032010512D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2927    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8927    3.6331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (180)
504

>  <Formula> (180)
C25H22O10

>  <MolWeight> (180)
482.43618

>  <Cat> (180)
S2358

>  <Name> (180)
Silymarin (Silybin B)

>  <Synonyms> (180)
Silybin B, Silibinin B

>  <Target> (180)
NULL

>  <Form> (180)
Free Base

>  <CAS> (180)
65666-07-1

>  <URL> (180)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Tangeretin.cdx
csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (181)
507

>  <Formula> (181)
C20H20O7

>  <MolWeight> (181)
372.3686

>  <Cat> (181)
S2363

>  <Name> (181)
Tangeretin (Tangeritin)

>  <Synonyms> (181)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (181)
ROS

>  <Form> (181)
Free Base

>  <CAS> (181)
481-53-8

>  <URL> (181)
http://www.selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone IIA.cdx
csChFnd80/08032010512D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (182)
509

>  <Formula> (182)
C19H18O3

>  <MolWeight> (182)
294.34442

>  <Cat> (182)
S2365

>  <Name> (182)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (182)
Tanshinone B, Tanshinone II

>  <Target> (182)
Lipase

>  <Form> (182)
Free Base

>  <CAS> (182)
568-72-9

>  <URL> (182)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Troxerutin.cdx
csChFnd80/08032010512D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
 26 27  1  0  0  0  0
 28 10  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
 44 47  1  1  0  0  0
 42 48  1  1  0  0  0
 43 49  1  6  0  0  0
 41 50  1  1  0  0  0
 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (183)
511

>  <Formula> (183)
C33H42O19

>  <MolWeight> (183)
742.67518

>  <Cat> (183)
S2369

>  <Name> (183)
Troxerutin

>  <Synonyms> (183)
Trihydroxyethylrutin, Troxerutin

>  <Target> (183)
Thrombin

>  <Form> (183)
Free Base

>  <CAS> (183)
7085-55-4

>  <URL> (183)
http://www.selleckchem.com/products/Troxerutin.html

$$$$
Aloin.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (184)
517

>  <Formula> (184)
C21H22O9

>  <MolWeight> (184)
418.39398

>  <Cat> (184)
S2375

>  <Name> (184)
Aloin (Barbaloin)

>  <Synonyms> (184)
Barbaloin

>  <Target> (184)
Tyrosinase

>  <Form> (184)
Free Base

>  <CAS> (184)
1415-73-2 

>  <URL> (184)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Indirubin.cdx
csChFnd80/08032010512D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (185)
527

>  <Formula> (185)
C16H10N2O2

>  <MolWeight> (185)
262.2628

>  <Cat> (185)
S2386

>  <Name> (185)
Indirubin

>  <Synonyms> (185)
N/A

>  <Target> (185)
GSK-3

>  <Form> (185)
Free Base

>  <CAS> (185)
479-41-4 

>  <URL> (185)
http://www.selleckchem.com/products/Indirubin.html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/08032010512D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3245    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    7.3584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0136    8.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    9.4590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5880    8.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5880    7.3584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    6.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008   10.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   11.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    4.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4005    4.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    2.0673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4005    1.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6293    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8420    2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    5.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    9.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (186)
530

>  <Formula> (186)
C27H34O14

>  <MolWeight> (186)
582.55046

>  <Cat> (186)
S2389

>  <Name> (186)
Naringin Dihydrochalcone (Naringin DC)

>  <Synonyms> (186)
Naringin DC

>  <Target> (186)
Phospholipase (e.g. PLA)

>  <Form> (186)
Free Base

>  <CAS> (186)
18916-17-1

>  <URL> (186)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
AMG 458.cdx
csChFnd80/08032010512D

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.9519    3.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    4.7235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641    4.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    8.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    7.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    6.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9164    3.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063    4.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586    4.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6210    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6310    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2787    2.5751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9733    2.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9431    5.8102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3055    4.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3155    3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9632    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6009    5.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2486    5.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8862    6.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8762    7.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285    7.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5908    6.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5138    9.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5038   10.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    1.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  2  9  1  0  0  0  0
  3 15  2  0  0  0  0
  5 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 23 27  1  0  0  0  0
 34 35  1  0  0  0  0
 31 34  1  0  0  0  0
 20 23  1  0  0  0  0
  8 17  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
>  <Mol_ID> (187)
542

>  <Formula> (187)
C30H29N5O5

>  <MolWeight> (187)
539.58176

>  <Cat> (187)
S2747

>  <Name> (187)
AMG458

>  <Synonyms> (187)
N/A

>  <Target> (187)
c-Met

>  <Form> (187)
Free Base

>  <CAS> (187)
913376-83-7 

>  <URL> (187)
http://www.selleckchem.com/products/amg458.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/08032010512D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  5  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (188)
546

>  <Formula> (188)
C15H17FN4O3

>  <MolWeight> (188)
320.3188832

>  <Cat> (188)
S1756

>  <Name> (188)
Enoxacin (Penetrex)

>  <Synonyms> (188)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami 

>  <Target> (188)
Topoisomerase

>  <Form> (188)
Free Base

>  <CAS> (188)
74011-58-8

>  <URL> (188)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
AT13387.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
   12.0414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
  1  4  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (189)
548

>  <Formula> (189)
C24H31N3O3

>  <MolWeight> (189)
409.52124

>  <Cat> (189)
S1163

>  <Name> (189)
Onalespib (AT13387)

>  <Synonyms> (189)
N/A

>  <Target> (189)
HSP

>  <Form> (189)
Free Base

>  <CAS> (189)
912999-49-6

>  <URL> (189)
http://www.selleckchem.com/products/at13387.html

$$$$
CHIR-98014.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    7.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    7.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    6.7637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    5.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (190)
550

>  <Formula> (190)
C20H17Cl2N9O2

>  <MolWeight> (190)
486.31408

>  <Cat> (190)
S2745

>  <Name> (190)
CHIR-98014

>  <Synonyms> (190)
N/A

>  <Target> (190)
GSK-3

>  <Form> (190)
Free Base

>  <CAS> (190)
252935-94-7

>  <URL> (190)
http://www.selleckchem.com/products/chir-98014.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.2929    3.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    2.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    3.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    3.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    2.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    6.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    6.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005    4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    6.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    8.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005    6.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  1  0  0  0  0
  4 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 23  1  0  0  0  0
 20 26  1  0  0  0  0
 18 27  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
>  <Mol_ID> (191)
551

>  <Formula> (191)
C20H20N4O3

>  <MolWeight> (191)
364.3978

>  <Cat> (191)
S1159

>  <Name> (191)
Ganetespib (STA-9090)

>  <Synonyms> (191)
N/A 

>  <Target> (191)
HSP

>  <Form> (191)
Free Base

>  <CAS> (191)
888216-25-9

>  <URL> (191)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
GW788388(1).cdx
csChFnd80/08032010512D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.9937    3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631    2.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2999    3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693    3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1019    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    1.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    4.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    4.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    2.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4713    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4081    3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7775    2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2101    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2733    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9039    0.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6356    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6760    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1066    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7143    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4232    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8066    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2066    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9066    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2066    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8066    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1066    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 24 27  1  0  0  0  0
 18 25  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (192)
552

>  <Formula> (192)
C25H23N5O2

>  <MolWeight> (192)
425.48242

>  <Cat> (192)
S2750

>  <Name> (192)
GW788388

>  <Synonyms> (192)
N/A

>  <Target> (192)
TGF-beta/Smad

>  <Form> (192)
Free Base

>  <CAS> (192)
452342-67-5

>  <URL> (192)
http://www.selleckchem.com/products/gw788388.html

$$$$
NVP-BGT226.cdx
csChFnd80/08032010512D

 47 51  0  0  0  0  0  0  0  0999 V2000
   12.0829    7.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829   10.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4829   10.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    6.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4829    7.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1829    9.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1829   11.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    5.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0538    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    6.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5496    7.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    7.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7476    5.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844    4.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9822    8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4149   10.2446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508    9.3458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3137    8.4805    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434    8.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761    9.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393   10.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   10.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    9.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    8.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3217    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 19 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 25 29  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 26 33  1  0  0  0  0
 21 23  1  0  0  0  0
 20 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 40 45  2  0  0  0  0
 46 47  1  0  0  0  0
 44 46  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <Mol_ID> (193)
555

>  <Formula> (193)
C32H29F3N6O6

>  <MolWeight> (193)
650.6044696

>  <Cat> (193)
S2749

>  <Name> (193)
NVP-BGT226

>  <Synonyms> (193)
N/A 

>  <Target> (193)
PI3K, mTOR

>  <Form> (193)
Maleate

>  <CAS> (193)
1245537-68-1

>  <URL> (193)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/08032010512D

 35 40  0  0  0  0  0  0  0  0999 V2000
    3.5000   13.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   13.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   10.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6368    2.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694    4.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    5.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1810    4.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3273    3.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1947    2.5969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 25  2  0  0  0  0
 24 28  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 20 31  1  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
  5 35  1  0  0  0  0
M  END
>  <Mol_ID> (194)
557

>  <Formula> (194)
C25H21N7O3

>  <MolWeight> (194)
467.47934

>  <Cat> (194)
S1219

>  <Name> (194)
YM201636

>  <Synonyms> (194)
N/A

>  <Target> (194)
PI3K 

>  <Form> (194)
Free Base

>  <CAS> (194)
371942-69-7

>  <URL> (194)
http://www.selleckchem.com/products/ym201636.html

$$$$
AG1024.cdx
csChFnd80/08032010512D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  3  0  0  0  0
  3  5  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11 14  1  0  0  0  0
  9 18  1  0  0  0  0
  6  7  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (195)
558

>  <Formula> (195)
C14H13BrN2O

>  <MolWeight> (195)
305.16982

>  <Cat> (195)
S1234

>  <Name> (195)
AG-1024 

>  <Synonyms> (195)
N/A 

>  <Target> (195)
IGF-1R

>  <Form> (195)
Free Base

>  <CAS> (195)
65678-07-1

>  <URL> (195)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/08032010512D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    3.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4162    3.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3563    4.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6538    5.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2796    5.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7073    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0388    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3298    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6613    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0879    7.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1479    8.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7737    8.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3396    6.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5585    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.7658    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
  2 22  1  0  0  0  0
  6 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (196)
559

>  <Formula> (196)
C25H30ClI2NO3

>  <MolWeight> (196)
681.77254

>  <Cat> (196)
S1979

>  <Name> (196)
Amiodarone HCl

>  <Synonyms> (196)
N/A

>  <Target> (196)
Potassium Channel

>  <Form> (196)
Hydrochloride

>  <CAS> (196)
19774-82-4

>  <URL> (196)
http://www.selleckchem.com/products/amiodarone-hcl.html

$$$$
KW-2478.cdx
csChFnd80/08032010512D

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (197)
561

>  <Formula> (197)
C30H42N2O9

>  <MolWeight> (197)
574.66248

>  <Cat> (197)
S2685

>  <Name> (197)
KW-2478

>  <Synonyms> (197)
N/A

>  <Target> (197)
HSP

>  <Form> (197)
Free Base

>  <CAS> (197)
819812-04-9

>  <URL> (197)
http://www.selleckchem.com/products/kw-2478.html

$$$$
3-Methyladenine.cdx
csChFnd80/08032010512D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (198)
562

>  <Formula> (198)
C6H7N5

>  <MolWeight> (198)
149.15328

>  <Cat> (198)
S2767

>  <Name> (198)
3-Methyladenine (3-MA)

>  <Synonyms> (198)
3-MA

>  <Target> (198)
PI3K

>  <Form> (198)
Free Base

>  <CAS> (198)
5142-23-4

>  <URL> (198)
http://www.selleckchem.com/products/3-methyladenine.html

$$$$
BX-795.cdx
csChFnd80/08032010512D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   17.9732    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1814    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3896    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5979    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8768    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8136    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1136    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7442    4.1923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.3896    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 22 23  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 15 16  1  0  0  0  0
 11 15  1  0  0  0  0
  8  9  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 28 34  2  0  0  0  0
M  END
>  <Mol_ID> (199)
564

>  <Formula> (199)
C23H26IN7O2S

>  <MolWeight> (199)
591.46771

>  <Cat> (199)
S1274

>  <Name> (199)
BX-795

>  <Synonyms> (199)
N/A

>  <Target> (199)
PDK-1, IKK

>  <Form> (199)
Free Base

>  <CAS> (199)
702675-74-9

>  <URL> (199)
http://www.selleckchem.com/products/bx-795.html

$$$$
BX-912.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1932    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4932    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1237    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2564    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 24 28  1  0  0  0  0
 22 23  1  0  0  0  0
 18 22  1  0  0  0  0
 19 30  1  0  0  0  0
 15 16  1  0  0  0  0
 11 15  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (200)
565

>  <Formula> (200)
C20H23BrN8O

>  <MolWeight> (200)
471.35362

>  <Cat> (200)
S1275

>  <Name> (200)
BX-912

>  <Synonyms> (200)
N/A

>  <Target> (200)
PDK-1 

>  <Form> (200)
Free Base

>  <CAS> (200)
702674-56-4

>  <URL> (200)
http://www.selleckchem.com/products/bx-912.html

$$$$
CEP-18770.cdx
csChFnd80/08032010512D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 18 20  1  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  6  0  0  0
  7 26  2  0  0  0  0
  9 27  1  6  0  0  0
  6  7  1  0  0  0  0
  1  6  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
>  <Mol_ID> (201)
566

>  <Formula> (201)
C21H28BN3O5

>  <MolWeight> (201)
413.27512

>  <Cat> (201)
S1157

>  <Name> (201)
Delanzomib (CEP-18770)

>  <Synonyms> (201)
N/A

>  <Target> (201)
Proteasome

>  <Form> (201)
Free Base

>  <CAS> (201)
847499-27-8

>  <URL> (201)
http://www.selleckchem.com/products/cep-18770.html

$$$$
PCI-34051.cdx
csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.2694    1.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6817    3.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0132    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3042    1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2638    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9324    1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6357    1.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6761    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (202)
568

>  <Formula> (202)
C17H16N2O3

>  <MolWeight> (202)
296.32054

>  <Cat> (202)
S2012

>  <Name> (202)
PCI-34051

>  <Synonyms> (202)
N/A

>  <Target> (202)
HDAC 

>  <Form> (202)
Free Base

>  <CAS> (202)
950762-95-5

>  <URL> (202)
http://www.selleckchem.com/products/pci-34051.html

$$$$
RG108.cdx
csChFnd80/08032010512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.9792    4.6632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050    2.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2411    2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2411    4.1532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6569    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2852    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    7.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768    3.4466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  2  0  0  0  0
  1 26  1  1  0  0  0
M  END
>  <Mol_ID> (203)
570

>  <Formula> (203)
C19H14N2O4

>  <MolWeight> (203)
334.32546

>  <Cat> (203)
S2821

>  <Name> (203)
RG108

>  <Synonyms> (203)
N/A 

>  <Target> (203)
Transferases

>  <Form> (203)
Free Base

>  <CAS> (203)
48208-26-0

>  <URL> (203)
http://www.selleckchem.com/products/rg108.html

$$$$
CUDC-907.cdx
csChFnd80/08032010512D

 36 40  0  0  0  0  0  0  0  0999 V2000
    4.1879    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986    3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986    6.0229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5632    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5632    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7756    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9880    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9880    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7756    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1963    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1963    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 22  1  0  0  0  0
  8 36  1  0  0  0  0
M  END
>  <Mol_ID> (204)
573

>  <Formula> (204)
C23H24N8O4S

>  <MolWeight> (204)
508.55286

>  <Cat> (204)
S2759

>  <Name> (204)
CUDC-907

>  <Synonyms> (204)
N/A

>  <Target> (204)
HDAC, PI3K

>  <Form> (204)
Free Base

>  <CAS> (204)
1339928-25-4

>  <URL> (204)
http://www.selleckchem.com/products/cudc-907.html

$$$$
SB505124.cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8771    4.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    8.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    9.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    8.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  2  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 13  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (205)
578

>  <Formula> (205)
C20H21N3O2

>  <MolWeight> (205)
335.39964

>  <Cat> (205)
S2186

>  <Name> (205)
SB-505124

>  <Synonyms> (205)
N/A 

>  <Target> (205)
TGF-beta/Smad 

>  <Form> (205)
Free Base

>  <CAS> (205)
694433-59-5

>  <URL> (205)
http://www.selleckchem.com/products/sb-505124.html

$$$$
Nocodazole.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
   10.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3116    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5240    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9528    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    1.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    4.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    2.4246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7 10  2  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
  2  5  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (206)
580

>  <Formula> (206)
C14H11N3O3S

>  <MolWeight> (206)
301.32044

>  <Cat> (206)
S2775

>  <Name> (206)
Nocodazole

>  <Synonyms> (206)
N/A 

>  <Target> (206)
Microtubule Associated

>  <Form> (206)
Free Base

>  <CAS> (206)
31430-18-9

>  <URL> (206)
http://www.selleckchem.com/products/nocodazole.html

$$$$
CPI-613.cdx
csChFnd80/08032010512D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.6188    5.0421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    5.0421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    6.3736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3188    7.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    6.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    4.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    6.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    5.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787    5.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5056    5.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5424    4.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    7.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (207)
581

>  <Formula> (207)
C22H28O2S2

>  <MolWeight> (207)
388.58652

>  <Cat> (207)
S2776

>  <Name> (207)
CPI-613

>  <Synonyms> (207)
N/A

>  <Target> (207)
Dehydrogenase 

>  <Form> (207)
Free Base

>  <CAS> (207)
95809-78-2

>  <URL> (207)
http://www.selleckchem.com/products/cpi-613.html

$$$$
PF-5274857.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (208)
582

>  <Formula> (208)
C20H25ClN4O3S

>  <MolWeight> (208)
436.9555

>  <Cat> (208)
S2777

>  <Name> (208)
PF-5274857

>  <Synonyms> (208)
N/A 

>  <Target> (208)
Smoothened 

>  <Form> (208)
Free Base

>  <CAS> (208)
1373615-35-0

>  <URL> (208)
http://www.selleckchem.com/products/pf-5274857.html

$$$$
M344.cdx
csChFnd80/08032010512D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (209)
584

>  <Formula> (209)
C16H25N3O3

>  <MolWeight> (209)
307.388

>  <Cat> (209)
S2779

>  <Name> (209)
M344

>  <Synonyms> (209)
N/A 

>  <Target> (209)
HDAC

>  <Form> (209)
Free Base

>  <CAS> (209)
251456-60-7 

>  <URL> (209)
http://www.selleckchem.com/products/m344.html

$$$$
RITA (NSC 652287).cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.5024    2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    1.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2317    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7991    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9665    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0991    3.2870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5632    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6036    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
  2  9  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (210)
585

>  <Formula> (210)
C14H12O3S2

>  <MolWeight> (210)
292.37328

>  <Cat> (210)
S2781

>  <Name> (210)
RITA (NSC 652287)

>  <Synonyms> (210)
SOS BISMETHANOL

>  <Target> (210)
p53

>  <Form> (210)
Free Base

>  <CAS> (210)
213261-59-7

>  <URL> (210)
http://www.selleckchem.com/products/rita-nsc-652287.html

$$$$
AZD2014.cdx
csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  1  6  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (211)
586

>  <Formula> (211)
C25H30N6O3

>  <MolWeight> (211)
462.5441

>  <Cat> (211)
S2783

>  <Name> (211)
Vistusertib (AZD2014)

>  <Synonyms> (211)
N/A 

>  <Target> (211)
mTOR

>  <Form> (211)
Free Base

>  <CAS> (211)
1009298-59-2

>  <URL> (211)
http://www.selleckchem.com/products/azd2014.html

$$$$
CP-690550.cdx
csChFnd80/08032010512D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (212)
590

>  <Formula> (212)
C16H20N6O

>  <MolWeight> (212)
312.3696

>  <Cat> (212)
S2789

>  <Name> (212)
Tofacitinib (CP-690550, Tasocitinib)

>  <Synonyms> (212)
Tasocitinib 

>  <Target> (212)
JAK

>  <Form> (212)
Free Base

>  <CAS> (212)
477600-75-2

>  <URL> (212)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

$$$$
WP1066.cdx
csChFnd80/08032010512D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  3  0  0  0  0
  2 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (213)
593

>  <Formula> (213)
C17H14BrN3O

>  <MolWeight> (213)
356.21656

>  <Cat> (213)
S2796

>  <Name> (213)
WP1066

>  <Synonyms> (213)
N/A

>  <Target> (213)
JAK 

>  <Form> (213)
Free Base

>  <CAS> (213)
857064-38-1

>  <URL> (213)
http://www.selleckchem.com/products/wp1066.html

$$$$
PMSF.cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (214)
599

>  <Formula> (214)
C7H7FO2S

>  <MolWeight> (214)
174.1926832

>  <Cat> (214)
S3025

>  <Name> (214)
PMSF (Phenylmethylsulfonyl Fluoride)

>  <Synonyms> (214)
N/A 

>  <Target> (214)
Serine Protease,Cysteine Protease

>  <Form> (214)
Free Base

>  <CAS> (214)
329-98-6

>  <URL> (214)
http://www.selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/08032010512D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    6.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    3.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    8.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   10.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   11.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   10.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    9.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.1061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    4.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  9 18  1  0  0  0  0
  4 11  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 25 33  1  0  0  0  0
 28 33  2  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (215)
601

>  <Formula> (215)
C25H22N6O2

>  <MolWeight> (215)
438.48118

>  <Cat> (215)
S2791

>  <Name> (215)
Sotrastaurin (AEB071)

>  <Synonyms> (215)
N/A 

>  <Target> (215)
PKC 

>  <Form> (215)
Free Base

>  <CAS> (215)
425637-18-9

>  <URL> (215)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Sirtinol.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 20 29  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  2  0  0  0  0
  3 18  1  0  0  0  0
M  END
>  <Mol_ID> (216)
606

>  <Formula> (216)
C26H22N2O2

>  <MolWeight> (216)
394.46508

>  <Cat> (216)
S2804

>  <Name> (216)
Sirtinol

>  <Synonyms> (216)
N/A 

>  <Target> (216)
Sirtuin 

>  <Form> (216)
Free Base

>  <CAS> (216)
410536-97-9

>  <URL> (216)
http://www.selleckchem.com/products/sirtinol.html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/08032010512D

 53 58  0  0  0  0  0  0  0  0999 V2000
    4.6306   11.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    9.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    9.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555   11.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   11.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    8.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1530    8.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    7.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    7.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    6.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    6.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    5.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   11.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   10.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1555   11.0388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2187   12.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    5.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2679    5.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3083    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   13.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   11.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5249   11.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9575   12.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0207   13.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6513   13.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3222   12.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533   14.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2557   11.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6203   12.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4584   10.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8231   10.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0273    8.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7566    9.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8555    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    3.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513    3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    1.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    1.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6961    6.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4137    3.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883    3.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1086    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7054    1.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1086    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18  7  2  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  4  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 14  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 11  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 20  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 36  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 19 40  1  6  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 24 47  1  0  0  0  0
 23 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
>  <Mol_ID> (217)
610

>  <Formula> (217)
C41H42N4O8

>  <MolWeight> (217)
718.79418

>  <Cat> (217)
S1786

>  <Name> (217)
Verteporfin (Visudyne)

>  <Synonyms> (217)
Visudyne

>  <Target> (217)
5-alpha Reductase 

>  <Form> (217)
Free Base

>  <CAS> (217)
129497-78-5

>  <URL> (217)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/08032010512D

 56 57  0  0  0  0  0  0  0  0999 V2000
    1.2167    6.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.5477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.8477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    7.5477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   10.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    6.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.8477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    7.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392   10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725   10.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725   12.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392   12.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268   10.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   12.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   12.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   14.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   15.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   14.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1148    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9148    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  2  0  0  0  0
 52 55  1  0  0  0  0
 52 56  1  0  0  0  0
M  END
>  <Mol_ID> (218)
611

>  <Formula> (218)
C38H54N6O11S

>  <MolWeight> (218)
802.93396

>  <Cat> (218)
S1457

>  <Name> (218)
Atazanavir sulfate

>  <Synonyms> (218)
BMS-232632-05, Reyataz 

>  <Target> (218)
HIV Protease

>  <Form> (218)
Sulfate

>  <CAS> (218)
229975-97-7

>  <URL> (218)
http://www.selleckchem.com/products/Atazanavir.html

$$$$
GDC-0068.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578   10.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   13.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   14.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   14.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.0595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6827    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0745    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  7  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 28 31  1  1  0  0  0
 30 32  1  6  0  0  0
M  END
>  <Mol_ID> (219)
613

>  <Formula> (219)
C24H32ClN5O2

>  <MolWeight> (219)
457.99618

>  <Cat> (219)
S2808

>  <Name> (219)
Ipatasertib (GDC-0068)

>  <Synonyms> (219)
N/A 

>  <Target> (219)
Akt 

>  <Form> (219)
Free Base

>  <CAS> (219)
1001264-89-6

>  <URL> (219)
http://www.selleckchem.com/products/gdc-0068.html

$$$$
Torin 2.cdx
csChFnd80/08032010512D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  2 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 22  1  0  0  0  0
  1 16  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <Mol_ID> (220)
617

>  <Formula> (220)
C24H15F3N4O

>  <MolWeight> (220)
432.3973096

>  <Cat> (220)
S2817

>  <Name> (220)
Torin 2

>  <Synonyms> (220)
N/A 

>  <Target> (220)
mTOR

>  <Form> (220)
Free Base

>  <CAS> (220)
1223001-51-1

>  <URL> (220)
http://www.selleckchem.com/products/torin-2.html

$$$$
BYL-719.cdx
csChFnd80/08032010512D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.4888    4.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4156    5.6967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7226    6.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6036    5.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8411    3.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4008    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6198    2.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219    3.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414    6.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3878    7.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9625    5.8898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    3.5967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.7651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  9  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 17 23  1  0  0  0  0
 16 19  1  0  0  0  0
 15 30  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Mol_ID> (221)
618

>  <Formula> (221)
C19H22F3N5O2S

>  <MolWeight> (221)
441.4704896

>  <Cat> (221)
S2814

>  <Name> (221)
Alpelisib (BYL719)

>  <Synonyms> (221)
N/A 

>  <Target> (221)
PI3K

>  <Form> (221)
Free Base

>  <CAS> (221)
1217486-61-7

>  <URL> (221)
http://www.selleckchem.com/products/byl719.html

$$$$
vildagliptin.cdx
csChFnd80/08032010512D

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.8998    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    1.9685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    2.7310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    3.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    4.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    5.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513    2.0904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    0.3847    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3899    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856    1.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
>  <Mol_ID> (222)
619

>  <Formula> (222)
C17H25N3O2

>  <MolWeight> (222)
303.3993

>  <Cat> (222)
S3033

>  <Name> (222)
Vildagliptin (LAF-237)

>  <Synonyms> (222)
Galvus 

>  <Target> (222)
DPP-4

>  <Form> (222)
Free Base

>  <CAS> (222)
274901-16-5

>  <URL> (222)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

$$$$
CEP33779.cdx
csChFnd80/08032010512D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.5903    5.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    5.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.2672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.2672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6059    6.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6059    8.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  9  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (223)
620

>  <Formula> (223)
C24H26N6O2S

>  <MolWeight> (223)
462.56724

>  <Cat> (223)
S2806

>  <Name> (223)
CEP33779

>  <Synonyms> (223)
N/A

>  <Target> (223)
JAK

>  <Form> (223)
Free Base

>  <CAS> (223)
1257704-57-6

>  <URL> (223)
http://www.selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/08032010512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (224)
621

>  <Formula> (224)
C15H15N3O2

>  <MolWeight> (224)
269.2985

>  <Cat> (224)
S2818

>  <Name> (224)
CI994 (Tacedinaline)

>  <Synonyms> (224)
PD-123654 

>  <Target> (224)
HDAC

>  <Form> (224)
Free Base

>  <CAS> (224)
112522-64-2

>  <URL> (224)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Daunomycin HCL.cdx
csChFnd80/08032010512D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (225)
623

>  <Formula> (225)
C27H30ClNO10

>  <MolWeight> (225)
563.9808

>  <Cat> (225)
S3035

>  <Name> (225)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (225)
N/A 

>  <Target> (225)
Telomerase

>  <Form> (225)
Hydrochloride

>  <CAS> (225)
23541-50-6

>  <URL> (225)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Quercetin.cdx
csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (226)
625

>  <Formula> (226)
C15H10O7

>  <MolWeight> (226)
302.2357

>  <Cat> (226)
S2391

>  <Name> (226)
Quercetin (Sophoretin)

>  <Synonyms> (226)
Meletin, Quercetine

>  <Target> (226)
PI3K, PKC, Src, Sirtuin

>  <Form> (226)
Free Base

>  <CAS> (226)
117-39-5

>  <URL> (226)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Naringenin.cdx
csChFnd80/08032010512D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (227)
628

>  <Formula> (227)
C15H12O5

>  <MolWeight> (227)
272.25278

>  <Cat> (227)
S2394

>  <Name> (227)
Naringenin

>  <Synonyms> (227)
N/A

>  <Target> (227)
P450

>  <Form> (227)
Free Base

>  <CAS> (227)
480-41-1

>  <URL> (227)
http://www.selleckchem.com/products/Naringenin.html

$$$$
Salidroside.cdx
csChFnd80/08032010512D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (228)
629

>  <Formula> (228)
C14H20O7

>  <MolWeight> (228)
300.3044

>  <Cat> (228)
S2396

>  <Name> (228)
Salidroside (Rhodioloside)

>  <Synonyms> (228)
Rhodioloside

>  <Target> (228)
Others

>  <Form> (228)
Free Base

>  <CAS> (228)
10338-51-9

>  <URL> (228)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Pramipexole.cdx
csChFnd80/08032010512D

 17 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    4.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    4.6910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (229)
631

>  <Formula> (229)
C10H21Cl2N3OS

>  <MolWeight> (229)
302.26424

>  <Cat> (229)
S2011

>  <Name> (229)
Pramipexole dihydrochloride monohydrate 

>  <Synonyms> (229)
Mirapex 

>  <Target> (229)
Dopamine Receptor

>  <Form> (229)
Dihydrochloride monohydrate

>  <CAS> (229)
191217-81-9

>  <URL> (229)
http://www.selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
>  <Mol_ID> (230)
640

>  <Formula> (230)
C17H14Cl2F2N2O3

>  <MolWeight> (230)
403.2074664

>  <Cat> (230)
S2131

>  <Name> (230)
Roflumilast (Daxas)

>  <Synonyms> (230)
Daxas

>  <Target> (230)
PDE

>  <Form> (230)
Free Base

>  <CAS> (230)
162401-32-3

>  <URL> (230)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

$$$$
Dexamethasone acetate.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 26  1  1  0  0  0
 14 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
 16 33  1  6  0  0  0
M  END
>  <Mol_ID> (231)
644

>  <Formula> (231)
C24H31FO6

>  <MolWeight> (231)
434.4977432

>  <Cat> (231)
S3124

>  <Name> (231)
Dexamethasone acetate

>  <Synonyms> (231)
N/A

>  <Target> (231)
IL Receptor,Autophagy

>  <Form> (231)
Free Base

>  <CAS> (231)
1177-87-3

>  <URL> (231)
http://www.selleckchem.com/products/dexamethasone-acetate.html

$$$$
LDE225.cdx
csChFnd80/08032010512D

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.1830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3781    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1781    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0781    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.8662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.6662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  1  0  0  0
  9 14  1  1  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (232)
653

>  <Formula> (232)
C26H26F3N3O3

>  <MolWeight> (232)
485.4981496

>  <Cat> (232)
S2151

>  <Name> (232)
LDE225 (NVP-LDE225, Erismodegib)

>  <Synonyms> (232)
N/A 

>  <Target> (232)
Smoothened

>  <Form> (232)
Free Base

>  <CAS> (232)
956697-53-3

>  <URL> (232)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
KW2449.cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    5.6843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    5.5380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    4.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    5.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649    5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2316    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1651    5.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6627    2.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7259    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1585    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5279    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4647    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0321    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (233)
655

>  <Formula> (233)
C20H20N4O

>  <MolWeight> (233)
332.399

>  <Cat> (233)
S2158

>  <Name> (233)
KW 2449

>  <Synonyms> (233)
N/A

>  <Target> (233)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (233)
Free Base

>  <CAS> (233)
1000669-72-6

>  <URL> (233)
http://www.selleckchem.com/products/KW-2449.html

$$$$

csChFnd80/08032010512D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.6412   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2785   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2785   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -3.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9074   -4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1156   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3239   -4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5321   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1156   -6.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5321   -6.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7445   -7.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9570   -6.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9570   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7445   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1652   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3734   -6.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5817   -7.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1652   -9.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552   -9.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433   -9.7124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (234)
658

>  <Formula> (234)
C24H30ClN3O5

>  <MolWeight> (234)
475.9651

>  <Cat> (234)
S2170

>  <Name> (234)
ITF2357 (Givinostat)

>  <Synonyms> (234)
N/A 

>  <Target> (234)
HDAC 

>  <Form> (234)
Chloride

>  <CAS> (234)
732302-99-7

>  <URL> (234)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/08032010512D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (235)
659

>  <Formula> (235)
C9H6O4

>  <MolWeight> (235)
178.14154

>  <Cat> (235)
S2554

>  <Name> (235)
Daphnetin

>  <Synonyms> (235)
N/A 

>  <Target> (235)
DNA/RNA Synthesis

>  <Form> (235)
Free Base

>  <CAS> (235)
486-35-1

>  <URL> (235)
http://www.selleckchem.com/products/Daphnetin.html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/08032010512D

 15 14  0  0  0  0  0  0  0  0999 V2000
    5.8958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958    3.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    4.5137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    4.5137    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7958    3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    5.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    5.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    6.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    7.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    6.4308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (236)
660

>  <Formula> (236)
C7H17Cl2N2O3P

>  <MolWeight> (236)
279.101241

>  <Cat> (236)
S2057

>  <Name> (236)
Cyclophosphamide monohydrate

>  <Synonyms> (236)
N/A

>  <Target> (236)
DNA alkylator

>  <Form> (236)
Monohydrate

>  <CAS> (236)
6055-19-2

>  <URL> (236)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
AG14361.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7536    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660    1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660    4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    4.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    1.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037    5.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    6.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985    8.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    9.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    9.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    8.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    6.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   10.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   10.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    9.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (237)
661

>  <Formula> (237)
C19H20N4O

>  <MolWeight> (237)
320.3883

>  <Cat> (237)
S2178

>  <Name> (237)
AG14361

>  <Synonyms> (237)
N/A

>  <Target> (237)
PARP

>  <Form> (237)
Free Base

>  <CAS> (237)
328543-09-5

>  <URL> (237)
http://www.selleckchem.com/products/AG14361.html

$$$$
LY2784544.cdx
csChFnd80/08032010512D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0197    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.2139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    5.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    5.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    7.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   10.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   11.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   12.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   11.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   10.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    5.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    7.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    7.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    6.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9941    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9042    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0709    1.4961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (238)
662

>  <Formula> (238)
C23H25ClFN7O

>  <MolWeight> (238)
469.9423032

>  <Cat> (238)
S2179

>  <Name> (238)
Gandotinib (LY2784544)

>  <Synonyms> (238)
N/A

>  <Target> (238)
JAK 

>  <Form> (238)
Free Base

>  <CAS> (238)
1229236-86-5

>  <URL> (238)
http://www.selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/08032010512D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (239)
663

>  <Formula> (239)
C14H19BCl2N2O4

>  <MolWeight> (239)
361.02866

>  <Cat> (239)
S2180

>  <Name> (239)
Ixazomib (MLN2238)

>  <Synonyms> (239)
N/A

>  <Target> (239)
Proteasome 

>  <Form> (239)
Free Base

>  <CAS> (239)
1072833-77-2

>  <URL> (239)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
MLN9708.cdx
csChFnd80/08032010512D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3537    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9339    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9440    7.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2862    6.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3561    1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4561    2.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Mol_ID> (240)
667

>  <Formula> (240)
C20H23BCl2N2O9

>  <MolWeight> (240)
517.12162

>  <Cat> (240)
S2181

>  <Name> (240)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (240)
N/A

>  <Target> (240)
Proteasome

>  <Form> (240)
Free Base

>  <CAS> (240)
1201902-80-8

>  <URL> (240)
http://www.selleckchem.com/products/MLN9708.html

$$$$
SGI 1776 free base.cdx
csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    8.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636    4.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5268    3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9594    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3288    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8330    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6350    2.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0676    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3991    1.7641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5003    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7362    0.8989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (241)
676

>  <Formula> (241)
C20H22F3N5O

>  <MolWeight> (241)
405.4167896

>  <Cat> (241)
S2198

>  <Name> (241)
SGI-1776 free base

>  <Synonyms> (241)
N/A

>  <Target> (241)
Pim

>  <Form> (241)
Free Base

>  <CAS> (241)
1025065-69-3

>  <URL> (241)
http://www.selleckchem.com/products/SGI-1776.html

$$$$
PIK 293.cdx
csChFnd80/08032010512D

 30 34  0  0  0  0  0  0  0  0999 V2000
    4.6470    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2843    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4968    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4968    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2843    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2843    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.1988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   10.8168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
  3 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (242)
681

>  <Formula> (242)
C22H19N7O

>  <MolWeight> (242)
397.43256

>  <Cat> (242)
S2207

>  <Name> (242)
PIK-293

>  <Synonyms> (242)
N/A

>  <Target> (242)
PI3K

>  <Form> (242)
Free Base

>  <CAS> (242)
900185-01-5 

>  <URL> (242)
http://www.selleckchem.com/products/PIK-293.html

$$$$
AZ 960.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4138    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   11.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469   10.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015    8.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7709    8.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4709    9.3193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341   10.3597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383    6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8387    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  1  1  0  0  0
 21 25  1  0  0  0  0
  8 26  3  0  0  0  0
M  END
>  <Mol_ID> (243)
683

>  <Formula> (243)
C18H16F2N6

>  <MolWeight> (243)
354.3566464

>  <Cat> (243)
S2214

>  <Name> (243)
AZ 960

>  <Synonyms> (243)
N/A

>  <Target> (243)
JAK

>  <Form> (243)
Free Base

>  <CAS> (243)
905586-69-8

>  <URL> (243)
http://www.selleckchem.com/products/AZ-960.html

$$$$
DAPT.cdx
csChFnd80/08032010512D

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3116    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 24  2  0  0  0  0
 21 25  1  0  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (244)
684

>  <Formula> (244)
C23H26F2N2O4

>  <MolWeight> (244)
432.4603464

>  <Cat> (244)
S2215

>  <Name> (244)
DAPT (GSI-IX)

>  <Synonyms> (244)
GSI-IX

>  <Target> (244)
Gamma-secretase, Beta Amyloid

>  <Form> (244)
Free Base

>  <CAS> (244)
208255-80-5

>  <URL> (244)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
irinotecan.cdx
csChFnd80/08032010512D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    3.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878    4.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878    2.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5878    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6878    4.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6878    7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878    7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903    8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7573    6.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9036    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6246    8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8899    5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1688    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3152    7.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1826    8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3015    5.0885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5804    5.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7268    7.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5941    7.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3284    9.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7091    4.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115    4.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0917    3.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115    2.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7518    1.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0545    4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6546    4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546    2.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 39  2  0  0  0  0
 36 40  2  0  0  0  0
 35 41  1  6  0  0  0
 35 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (245)
686

>  <Formula> (245)
C33H45ClN4O9

>  <MolWeight> (245)
677.1848

>  <Cat> (245)
S2217

>  <Name> (245)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (245)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (245)
Topoisomerase

>  <Form> (245)
HCl & trihydrat

>  <CAS> (245)
136572-09-3

>  <URL> (245)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/08032010512D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    6.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    7.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    8.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    7.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    8.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   10.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   10.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   11.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (246)
687

>  <Formula> (246)
C16H16N6O

>  <MolWeight> (246)
308.33784

>  <Cat> (246)
S2218

>  <Name> (246)
Torkinib (PP242)

>  <Synonyms> (246)
TORKinib 

>  <Target> (246)
mTOR

>  <Form> (246)
Free Base

>  <CAS> (246)
1092351-67-1

>  <URL> (246)
http://www.selleckchem.com/products/PP242.html

$$$$
CYT 387.cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5709    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  3  0  0  0  0
M  END
>  <Mol_ID> (247)
688

>  <Formula> (247)
C23H22N6O2

>  <MolWeight> (247)
414.45978

>  <Cat> (247)
S2219

>  <Name> (247)
Momelotinib (CYT387)

>  <Synonyms> (247)
CYT 11387 

>  <Target> (247)
JAK 

>  <Form> (247)
Free Base

>  <CAS> (247)
1056634-68-4

>  <URL> (247)
http://www.selleckchem.com/products/Cyt387.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (248)
690

>  <Formula> (248)
C22H18O11

>  <MolWeight> (248)
458.37172

>  <Cat> (248)
S2250

>  <Name> (248)
(-)-Epigallocatechin gallate

>  <Synonyms> (248)
EGCG

>  <Target> (248)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (248)
Free Base

>  <CAS> (248)
989-51-5

>  <URL> (248)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
Andrographolide.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4772    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4772    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8441    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (249)
696

>  <Formula> (249)
C20H30O5

>  <MolWeight> (249)
350.4492

>  <Cat> (249)
S2261

>  <Name> (249)
Andrographolide

>  <Synonyms> (249)
N/A

>  <Target> (249)
NF-¦ÊB

>  <Form> (249)
Free Base

>  <CAS> (249)
5508-58-7

>  <URL> (249)
http://www.selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/08032010512D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (250)
697

>  <Formula> (250)
C15H10O5

>  <MolWeight> (250)
270.2369

>  <Cat> (250)
S2262

>  <Name> (250)
Apigenin

>  <Synonyms> (250)
N/A

>  <Target> (250)
P450

>  <Form> (250)
Free Base

>  <CAS> (250)
520-36-5

>  <URL> (250)
http://www.selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/08032010512D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  1  0  0  0
  3 16  1  1  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
M  END
>  <Mol_ID> (251)
698

>  <Formula> (251)
C12H16O7

>  <MolWeight> (251)
272.25124

>  <Cat> (251)
S2263

>  <Name> (251)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (251)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (251)
Estrogen/progestogen Receptor

>  <Form> (251)
Free Base

>  <CAS> (251)
497-76-7

>  <URL> (251)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Asiatic acid.cdx
csChFnd80/08032010512D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.2249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.6249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    8.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.9249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  1  6  0  0  0
  4 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 21 27  1  6  0  0  0
  3 28  1  6  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
 22 34  1  1  0  0  0
 17 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 28 38  1  0  0  0  0
M  END
>  <Mol_ID> (252)
700

>  <Formula> (252)
C30H48O5

>  <MolWeight> (252)
488.69912

>  <Cat> (252)
S2266

>  <Name> (252)
Asiatic acid

>  <Synonyms> (252)
N/A

>  <Target> (252)
p38 MAPK

>  <Form> (252)
Free Base

>  <CAS> (252)
464-92-6

>  <URL> (252)
http://www.selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalin.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (253)
704

>  <Formula> (253)
C21H18O11

>  <MolWeight> (253)
446.36102

>  <Cat> (253)
S2269

>  <Name> (253)
Baicalin

>  <Synonyms> (253)
N/A

>  <Target> (253)
GABA Receptor

>  <Form> (253)
Free Base

>  <CAS> (253)
21967-41-9

>  <URL> (253)
http://www.selleckchem.com/products/Baicalin.html

$$$$

csChFnd80/08032010512D

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    4.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4243    7.0993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8512    4.2962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662    4.9962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0662    6.3962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8512    7.0993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4274    2.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    2.8962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4274    8.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    8.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    9.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512    9.7118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7274    9.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    0.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    7.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488   10.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    8.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    6.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    6.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    7.4586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8433    6.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0558    7.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0558    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433    9.5586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6309    8.8586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8433   10.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2640    6.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227    9.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6351   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0516   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2157    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4281    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6406    2.0523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6406    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4281    4.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4382    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4181    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9414    2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  4 12  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  1  0  0  0
  6 19  1  1  0  0  0
  8 20  1  1  0  0  0
  3 21  1  1  0  0  0
  2 22  1  1  0  0  0
 15 23  1  6  0  0  0
  4 24  1  6  0  0  0
  1 25  1  6  0  0  0
  2 26  1  6  0  0  0
 21 27  1  0  0  0  0
  8 28  1  6  0  0  0
  7 29  1  6  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
 45 47  1  1  0  0  0
 43 48  1  1  0  0  0
 43 49  1  6  0  0  0
 44 50  1  6  0  0  0
 49 51  1  0  0  0  0
  5 52  1  1  0  0  0
 52 41  1  6  0  0  0
M  END
>  <Mol_ID> (254)
705

>  <Formula> (254)
C38H72N2O12

>  <MolWeight> (254)
748.98448

>  <Cat> (254)
s1835

>  <Name> (254)
Azithromycin

>  <Synonyms> (254)
CP-62993, XZ-450

>  <Target> (254)
autophagy

>  <Form> (254)
Free Base

>  <CAS> (254)
83905-01-5

>  <URL> (254)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
VX 765.cdx
csChFnd80/08032010512D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.7846    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7846    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    5.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    1.7552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4177    3.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    7.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    5.9479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9517    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    3.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    7.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    8.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    3.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0843    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    3.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    5.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    3.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0396    5.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    5.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.1604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1028    6.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 27  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (255)
706

>  <Formula> (255)
C24H33ClN4O6

>  <MolWeight> (255)
508.99502

>  <Cat> (255)
S2228

>  <Name> (255)
Belnacasan (VX-765)

>  <Synonyms> (255)
N/A

>  <Target> (255)
Caspase

>  <Form> (255)
Free Base

>  <CAS> (255)
273404-37-8

>  <URL> (255)
http://www.selleckchem.com/products/VX-765.html

$$$$
Bengenin.cdx
csChFnd80/08032010512D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (256)
707

>  <Formula> (256)
C14H16O9

>  <MolWeight> (256)
328.27144

>  <Cat> (256)
S2270

>  <Name> (256)
Bergenin (Cuscutin)

>  <Synonyms> (256)
Cuscutin

>  <Target> (256)
Others

>  <Form> (256)
Free Base

>  <CAS> (256)
477-90-7

>  <URL> (256)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Chlorogenic acid.cdx
csChFnd80/08032010512D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (257)
711

>  <Formula> (257)
C16H18O9

>  <MolWeight> (257)
354.30872

>  <Cat> (257)
S2280

>  <Name> (257)
Chlorogenic acid

>  <Synonyms> (257)
N/A

>  <Target> (257)
Others

>  <Form> (257)
Free Base

>  <CAS> (257)
327-97-9

>  <URL> (257)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
Chrysin.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (258)
712

>  <Formula> (258)
C15H10O4

>  <MolWeight> (258)
254.2375

>  <Cat> (258)
S2281

>  <Name> (258)
Chrysin

>  <Synonyms> (258)
N/A

>  <Target> (258)
Others

>  <Form> (258)
Free Base

>  <CAS> (258)
480-40-0

>  <URL> (258)
http://www.selleckchem.com/products/Chrysin.html

$$$$
Cryptotanshinone.cdx
csChFnd80/08032010512D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (259)
714

>  <Formula> (259)
C19H20O3

>  <MolWeight> (259)
296.3603

>  <Cat> (259)
S2285

>  <Name> (259)
Cryptotanshinone

>  <Synonyms> (259)
N/A

>  <Target> (259)
STAT

>  <Form> (259)
Free Base

>  <CAS> (259)
35825-57-1

>  <URL> (259)
http://www.selleckchem.com/products/Cryptotanshinone.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/08032010512D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (260)
715

>  <Formula> (260)
C20H25ClN2O5

>  <MolWeight> (260)
408.8759

>  <Cat> (260)
S1905

>  <Name> (260)
Amlodipine (Norvasc)

>  <Synonyms> (260)
Istin, Norvasc, Caduet

>  <Target> (260)
Calcium Channel

>  <Form> (260)
Free Base

>  <CAS> (260)
88150-42-9

>  <URL> (260)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/08032010512D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.9313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (261)
719

>  <Formula> (261)
C7H16ClNO3

>  <MolWeight> (261)
197.65984

>  <Cat> (261)
S2293

>  <Name> (261)
DL-Carnitine hydrochloride

>  <Synonyms> (261)
N/A

>  <Target> (261)
Others

>  <Form> (261)
Hydrochloride

>  <CAS> (261)
461-05-2

>  <URL> (261)
http://www.selleckchem.com/products/DL-Carnitine-hydrochloride.html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/08032010512D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (262)
722

>  <Formula> (262)
C20H16N2O5

>  <MolWeight> (262)
364.35144

>  <Cat> (262)
S2423

>  <Name> (262)
10-Hydroxycamptothecin

>  <Synonyms> (262)
N/A 

>  <Target> (262)
Topoisomerase

>  <Form> (262)
Free Base

>  <CAS> (262)
19685-09-7

>  <URL> (262)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (263)
723

>  <Formula> (263)
C15H10O6

>  <MolWeight> (263)
286.2363

>  <Cat> (263)
S2298

>  <Name> (263)
Fisetin (Fustel)

>  <Synonyms> (263)
Fustel, Viset

>  <Target> (263)
Sirtuin

>  <Form> (263)
Free Base

>  <CAS> (263)
528-48-3

>  <URL> (263)
http://www.selleckchem.com/products/Fisetin(Fustel).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/08032010512D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (264)
726

>  <Formula> (264)
C42H62O16

>  <MolWeight> (264)
822.93208

>  <Cat> (264)
S2302

>  <Name> (264)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (264)
N/A

>  <Target> (264)
Others

>  <Form> (264)
Free Base

>  <CAS> (264)
1405-86-3

>  <URL> (264)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Hesperetin.cdx
csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (265)
731

>  <Formula> (265)
C16H14O6

>  <MolWeight> (265)
302.27876

>  <Cat> (265)
S2308

>  <Name> (265)
Hesperetin

>  <Synonyms> (265)
N/A

>  <Target> (265)
Histamine Receptor

>  <Form> (265)
Free Base

>  <CAS> (265)
520-33-2

>  <URL> (265)
http://www.selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/08032010512D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (266)
732

>  <Formula> (266)
C28H34O15

>  <MolWeight> (266)
610.56056

>  <Cat> (266)
S2309

>  <Name> (266)
Hesperidin

>  <Synonyms> (266)
N/A

>  <Target> (266)
NULL

>  <Form> (266)
Free Base

>  <CAS> (266)
520-26-3

>  <URL> (266)
http://www.selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/08032010512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (267)
733

>  <Formula> (267)
C18H18O2

>  <MolWeight> (267)
266.33432

>  <Cat> (267)
S2310

>  <Name> (267)
Honokiol

>  <Synonyms> (267)
N/A

>  <Target> (267)
Akt, MEK

>  <Form> (267)
Free Base

>  <CAS> (267)
35354-74-6

>  <URL> (267)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/08032010512D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    4.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (268)
736

>  <Formula> (268)
C9H9NO

>  <MolWeight> (268)
147.17386

>  <Cat> (268)
S2313

>  <Name> (268)
Indole-3-carbinol

>  <Synonyms> (268)
N/A

>  <Target> (268)
NF-¦ÊB

>  <Form> (268)
Free Base

>  <CAS> (268)
700-06-1

>  <URL> (268)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (269)
737

>  <Formula> (269)
C15H10O6

>  <MolWeight> (269)
286.2363

>  <Cat> (269)
S2314

>  <Name> (269)
Kaempferol

>  <Synonyms> (269)
N/A

>  <Target> (269)
Estrogen/progestogen Receptor modulator

>  <Form> (269)
Free Base

>  <CAS> (269)
520-18-3

>  <URL> (269)
http://www.selleckchem.com/products/Kaempferol.html

$$$$
Magnolol.cdx
csChFnd80/08032010512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (270)
742

>  <Formula> (270)
C18H18O2

>  <MolWeight> (270)
266.33432

>  <Cat> (270)
S2321

>  <Name> (270)
Magnolol

>  <Synonyms> (270)
2,2'-Bichavicol

>  <Target> (270)
NF-¦ÊB

>  <Form> (270)
Free Base

>  <CAS> (270)
528-43-8

>  <URL> (270)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Morin.cdx
csChFnd80/08032010512D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (271)
744

>  <Formula> (271)
C15H12O8

>  <MolWeight> (271)
320.25098

>  <Cat> (271)
S2325

>  <Name> (271)
Morin hydrate (Aurantica)

>  <Synonyms> (271)
N/A

>  <Target> (271)
Others

>  <Form> (271)
Hydrate

>  <CAS> (271)
6202-27-3

>  <URL> (271)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Myricetin.cdx
csChFnd80/08032010512D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (272)
745

>  <Formula> (272)
C15H10O8

>  <MolWeight> (272)
318.2351

>  <Cat> (272)
S2326

>  <Name> (272)
Myricetin (Cannabiscetin)

>  <Synonyms> (272)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (272)
NULL

>  <Form> (272)
Free Base

>  <CAS> (272)
529-44-2

>  <URL> (272)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Myricitrin.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (273)
746

>  <Formula> (273)
C21H20O12

>  <MolWeight> (273)
464.3763

>  <Cat> (273)
S2327

>  <Name> (273)
Myricitrin (Myricitrine)

>  <Synonyms> (273)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (273)
PKC

>  <Form> (273)
Free Base

>  <CAS> (273)
17912-87-7

>  <URL> (273)
http://www.selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Nalidixic acid.cdx
csChFnd80/08032010512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (274)
747

>  <Formula> (274)
C12H12N2O3

>  <MolWeight> (274)
232.23528

>  <Cat> (274)
S2328

>  <Name> (274)
Nalidixic acid (NegGram)

>  <Synonyms> (274)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (274)
Topoisomerase

>  <Form> (274)
Free Base

>  <CAS> (274)
389-08-2

>  <URL> (274)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Naringin.cdx
csChFnd80/08032010512D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (275)
748

>  <Formula> (275)
C27H32O14

>  <MolWeight> (275)
580.53458

>  <Cat> (275)
S2329

>  <Name> (275)
Naringin (Naringoside)

>  <Synonyms> (275)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (275)
P450 (e.g. CYP17)

>  <Form> (275)
Free Base

>  <CAS> (275)
10236-47-2 

>  <URL> (275)
http://www.selleckchem.com/products/Naringin(Naringoside).html

$$$$
Nobiletin.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (276)
750

>  <Formula> (276)
C21H22O8

>  <MolWeight> (276)
402.39458

>  <Cat> (276)
S2333

>  <Name> (276)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (276)
N/A 

>  <Target> (276)
MMP

>  <Form> (276)
Free Base

>  <CAS> (276)
478-01-3

>  <URL> (276)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Parthenolide.cdx
csChFnd80/08032010512D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (277)
757

>  <Formula> (277)
C15H20O3

>  <MolWeight> (277)
248.3175

>  <Cat> (277)
S2341

>  <Name> (277)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (277)
N/A 

>  <Target> (277)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (277)
Free Base

>  <CAS> (277)
20554-84-1

>  <URL> (277)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/08032010512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (278)
758

>  <Formula> (278)
C15H14O5

>  <MolWeight> (278)
274.26866

>  <Cat> (278)
S2342

>  <Name> (278)
Phloretin

>  <Synonyms> (278)
Dihydronaringenin

>  <Target> (278)
SGLT

>  <Form> (278)
Free Base

>  <CAS> (278)
60-82-2

>  <URL> (278)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/08032010512D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (279)
762

>  <Formula> (279)
C15H14O9

>  <MolWeight> (279)
338.26626

>  <Cat> (279)
S2347

>  <Name> (279)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (279)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (279)
Others

>  <Form> (279)
Dihydrate

>  <CAS> (279)
6151-25-3

>  <URL> (279)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutin DAB10.cdx
csChFnd80/08032010512D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (280)
764

>  <Formula> (280)
C27H30O16

>  <MolWeight> (280)
610.5175

>  <Cat> (280)
S2350

>  <Name> (280)
Rutin (Rutoside)

>  <Synonyms> (280)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (280)
NULL

>  <Form> (280)
Free Base

>  <CAS> (280)
153-18-4

>  <URL> (280)
http://www.selleckchem.com/products/Rutin(Rutoside).html

$$$$
Sclareol.cdx
csChFnd80/08032010512D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (281)
766

>  <Formula> (281)
C20H36O2

>  <MolWeight> (281)
308.49864

>  <Cat> (281)
S2354

>  <Name> (281)
Sclareol

>  <Synonyms> (281)
N/A

>  <Target> (281)
Others

>  <Form> (281)
Free Base

>  <CAS> (281)
515-03-7

>  <URL> (281)
http://www.selleckchem.com/products/Sclareol.html

$$$$
Dihydromyricetin.cdx
csChFnd80/08032010512D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (282)
767

>  <Formula> (282)
C15H12O8

>  <MolWeight> (282)
320.25098

>  <Cat> (282)
S2399

>  <Name> (282)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (282)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (282)
Others

>  <Form> (282)
Free Base

>  <CAS> (282)
27200-12-0

>  <URL> (282)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sodium Danshensu.cdx
csChFnd80/08032010512D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (283)
768

>  <Formula> (283)
C9H9NaO5

>  <MolWeight> (283)
220.15453

>  <Cat> (283)
S2401

>  <Name> (283)
Sodium Danshensu

>  <Synonyms> (283)
N/A

>  <Target> (283)
P450

>  <Form> (283)
Sodium Salt

>  <CAS> (283)
67920-52-9

>  <URL> (283)
http://www.selleckchem.com/products/Sodium-Danshensu.html

$$$$
Sophocarpine.cdx
csChFnd80/08032010512D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (284)
770

>  <Formula> (284)
C15H22N2O

>  <MolWeight> (284)
246.34798

>  <Cat> (284)
S2405

>  <Name> (284)
Sophocarpine

>  <Synonyms> (284)
N/A

>  <Target> (284)
Others

>  <Form> (284)
Free Base

>  <CAS> (284)
6483-15-4

>  <URL> (284)
http://www.selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (285)
771

>  <Formula> (285)
C15H10O4

>  <MolWeight> (285)
254.2375

>  <Cat> (285)
S2406

>  <Name> (285)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (285)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (285)
EGFR, mTOR

>  <Form> (285)
Free Base

>  <CAS> (285)
481-74-3

>  <URL> (285)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/08032010512D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (286)
772

>  <Formula> (286)
C15H24O2

>  <MolWeight> (286)
236.34986

>  <Cat> (286)
S2407

>  <Name> (286)
Curcumol

>  <Synonyms> (286)
N/A

>  <Target> (286)
JAK

>  <Form> (286)
Free Base

>  <CAS> (286)
4871-97-0

>  <URL> (286)
http://www.selleckchem.com/products/Curcumol.html

$$$$
Astragaloside A.cdx
csChFnd80/08032010512D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6612    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   12.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   14.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   14.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   15.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (287)
777

>  <Formula> (287)
C41H68O14

>  <MolWeight> (287)
784.97022

>  <Cat> (287)
S2415

>  <Name> (287)
Astragaloside A

>  <Synonyms> (287)
Cyclosiversioside F

>  <Target> (287)
Calcium Channel

>  <Form> (287)
Free Base

>  <CAS> (287)
83207-58-3

>  <URL> (287)
http://www.selleckchem.com/products/astragaloside-a.html

$$$$
Clonidine HCl.cdx
csChFnd80/08032010512D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (288)
780

>  <Formula> (288)
C9H10Cl3N3

>  <MolWeight> (288)
266.5548

>  <Cat> (288)
S2458

>  <Name> (288)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (288)
Catapres

>  <Target> (288)
Adrenergic Receptor

>  <Form> (288)
Hydrochloride

>  <CAS> (288)
4205-91-8

>  <URL> (288)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Loperamide HCl.cdx
csChFnd80/08032010512D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9051    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2775    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5528    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2273    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8649    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5227    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    0.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 24 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
>  <Mol_ID> (289)
792

>  <Formula> (289)
C29H34Cl2N2O2

>  <MolWeight> (289)
513.49846

>  <Cat> (289)
S2480

>  <Name> (289)
Loperamide hydrochloride

>  <Synonyms> (289)
N/A

>  <Target> (289)
Opioid Receptor

>  <Form> (289)
Hydrochloride

>  <CAS> (289)
34552-83-5

>  <URL> (289)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

$$$$
LY 411575.cdx
csChFnd80/08032010512D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2474    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5852    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    6.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9861    5.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6874    6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011    7.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3000    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6115    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 21  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 19  1  0  0  0  0
 13 34  1  6  0  0  0
  9 35  1  6  0  0  0
M  END
>  <Mol_ID> (290)
794

>  <Formula> (290)
C26H23F2N3O4

>  <MolWeight> (290)
479.4753264

>  <Cat> (290)
S2714

>  <Name> (290)
LY411575

>  <Synonyms> (290)
N/A 

>  <Target> (290)
Gamma-secretase

>  <Form> (290)
Free Base

>  <CAS> (290)
209984-57-6

>  <URL> (290)
http://www.selleckchem.com/products/ly-411575.html

$$$$
TAK-901.cdx
csChFnd80/08032010512D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1933   10.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    7.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    4.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2294    3.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7988    4.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9759    6.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5836    5.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5433    7.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 14  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 31  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (291)
796

>  <Formula> (291)
C28H32N4O3S

>  <MolWeight> (291)
504.64368

>  <Cat> (291)
S2718

>  <Name> (291)
TAK-901

>  <Synonyms> (291)
N/A

>  <Target> (291)
Aurora Kinase

>  <Form> (291)
Free Base

>  <CAS> (291)
934541-31-8

>  <URL> (291)
http://www.selleckchem.com/products/tak-901.html

$$$$
TG1012009.cdx
csChFnd80/08032010512D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.8371    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  2  0  0  0  0
  8 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  8  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (292)
797

>  <Formula> (292)
C26H35N7O2S

>  <MolWeight> (292)
509.6668

>  <Cat> (292)
S2692

>  <Name> (292)
TG101209

>  <Synonyms> (292)
N/A

>  <Target> (292)
Flt, JAK, c-RET

>  <Form> (292)
Free Base

>  <CAS> (292)
936091-14-4

>  <URL> (292)
http://www.selleckchem.com/products/tg101209.html

$$$$
AMG900.cdx
csChFnd80/08032010512D

 37 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6703    2.8052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0397    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
  9 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (293)
799

>  <Formula> (293)
C28H21N7OS

>  <MolWeight> (293)
503.57764

>  <Cat> (293)
S2719

>  <Name> (293)
AMG 900

>  <Synonyms> (293)
N/A

>  <Target> (293)
Aurora Kinase

>  <Form> (293)
Free Base

>  <CAS> (293)
945595-80-2

>  <URL> (293)
http://www.selleckchem.com/products/amg-900.html

$$$$

csChFnd80/08032010512D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (294)
802

>  <Formula> (294)
C22H30Cl2N4O6

>  <MolWeight> (294)
517.4028

>  <Cat> (294)
S2485

>  <Name> (294)
Mitoxantrone 2HCl

>  <Synonyms> (294)
NSC-301739

>  <Target> (294)
Topoisomerase

>  <Form> (294)
Dihydrochloride

>  <CAS> (294)
70476-82-3

>  <URL> (294)
http://www.selleckchem.com/products/Mitoxantrone.html

$$$$
Nitrendipine.cdx
csChFnd80/08032010512D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (295)
806

>  <Formula> (295)
C18H20N2O6

>  <MolWeight> (295)
360.3612

>  <Cat> (295)
S2491

>  <Name> (295)
Nitrendipine

>  <Synonyms> (295)
N/A

>  <Target> (295)
Calcium Channel

>  <Form> (295)
Free Base

>  <CAS> (295)
39562-70-4

>  <URL> (295)
http://www.selleckchem.com/products/Nitrendipine.html

$$$$
Novobiocin sodium.cdx
csChFnd80/08032010512D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (296)
807

>  <Formula> (296)
C31H35N2NaO11

>  <MolWeight> (296)
634.60617

>  <Cat> (296)
S2492

>  <Name> (296)
Novobiocin sodium (Albamycin)

>  <Synonyms> (296)
Albamycin, Cathomycin

>  <Target> (296)
Topoisomerase

>  <Form> (296)
Sodium Salt

>  <CAS> (296)
1476-53-5

>  <URL> (296)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
GSK2126458.cdx
csChFnd80/08032010512D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 20 28  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (297)
812

>  <Formula> (297)
C25H17F2N5O3S

>  <MolWeight> (297)
505.4959864

>  <Cat> (297)
S2658

>  <Name> (297)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (297)
N/A 

>  <Target> (297)
PI3K, mTOR

>  <Form> (297)
Free Base

>  <CAS> (297)
1086062-66-9 

>  <URL> (297)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/08032010512D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4680    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    1.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1528    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4274    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8522    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0647    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2771    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4895    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7020    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1268    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3393    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5517    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7641    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    3.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  2  0  0  0  0
  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (298)
832

>  <Formula> (298)
C22H38O7

>  <MolWeight> (298)
414.53292

>  <Cat> (298)
S2532

>  <Name> (298)
L-Ascorbyl 6-palmitate

>  <Synonyms> (298)
Ascorbic palmitate, Ascorbyl monopalmitate, Ascorbyl palmitate, E 304, Grindox 562, L-Ascorbyl 6-pal 

>  <Target> (298)
Others

>  <Form> (298)
Free Base

>  <CAS> (298)
137-66-6

>  <URL> (298)
http://www.selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.2951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2132    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    1.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    3.1595    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2132    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6733    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9479    3.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0436    3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    2.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1335    4.7666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4246    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2122    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718    5.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6991    6.7035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (299)
838

>  <Formula> (299)
C19H18ClN3O5S

>  <MolWeight> (299)
435.88132

>  <Cat> (299)
S3002

>  <Name> (299)
Rivaroxaban (Xarelto)

>  <Synonyms> (299)
N/A 

>  <Target> (299)
Factor Xa

>  <Form> (299)
Free Base

>  <CAS> (299)
366789-02-8

>  <URL> (299)
http://www.selleckchem.com/products/Rivaroxaban.html

$$$$
CP-690550 citrate.cdx
csChFnd80/08032010512D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    1.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    3.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (300)
841

>  <Formula> (300)
C22H28N6O8

>  <MolWeight> (300)
504.49312

>  <Cat> (300)
S5001

>  <Name> (300)
Tofacitinib citrate (CP-690550 citrate)

>  <Synonyms> (300)
N/A 

>  <Target> (300)
JAK

>  <Form> (300)
Citrate

>  <CAS> (300)
540737-29-9

>  <URL> (300)
http://www.selleckchem.com/products/CP-690550.html

$$$$
CAL-1011.cdx
csChFnd80/08032010512D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 13 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 13  1  0  0  0  0
 14 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (301)
843

>  <Formula> (301)
C22H18FN7O

>  <MolWeight> (301)
415.4230232

>  <Cat> (301)
S2226

>  <Name> (301)
CAL-101 (GS-1101)

>  <Synonyms> (301)
CAL101

>  <Target> (301)
PI3K 

>  <Form> (301)
Free Base

>  <CAS> (301)
870281-82-6

>  <URL> (301)
http://www.selleckchem.com/products/CAL-101.html

$$$$
PIK-294.cdx
csChFnd80/08032010512D

 37 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.1897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569   10.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   12.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   12.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   10.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   11.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    3.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853    1.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6603    3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5971    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1645    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7951    6.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0915    2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 21 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 23  1  0  0  0  0
 32 36  1  0  0  0  0
 27 37  1  0  0  0  0
M  END
>  <Mol_ID> (302)
845

>  <Formula> (302)
C28H23N7O2

>  <MolWeight> (302)
489.52792

>  <Cat> (302)
S2227

>  <Name> (302)
PIK-294

>  <Synonyms> (302)
N/A 

>  <Target> (302)
PI3K 

>  <Form> (302)
Free Base

>  <CAS> (302)
900185-02-6

>  <URL> (302)
http://www.selleckchem.com/products/PIK-294.html

$$$$
TAME.cdx
csChFnd80/08032010512D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (303)
846

>  <Formula> (303)
C14H22N4O4S

>  <MolWeight> (303)
342.41388

>  <Cat> (303)
S2225

>  <Name> (303)
TAME

>  <Synonyms> (303)
N/A

>  <Target> (303)
APC

>  <Form> (303)
Free Base

>  <CAS> (303)
901-47-3

>  <URL> (303)
http://www.selleckchem.com/products/TAME.html

$$$$
Neohesperidin.cdx
csChFnd80/08032010512D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.6143    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    5.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    5.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    5.2279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4640    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    8.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0971    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0971    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    5.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4061    5.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3054    5.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    9.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723   10.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  6  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 19  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  1  0  0  0
 25 30  1  1  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  1  0  0  0
 26 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  6  0  0  0
 37 42  1  6  0  0  0
 30 43  1  0  0  0  0
M  END
>  <Mol_ID> (304)
848

>  <Formula> (304)
C28H34O15

>  <MolWeight> (304)
610.56056

>  <Cat> (304)
S2332

>  <Name> (304)
Neohesperidin

>  <Synonyms> (304)
N/A

>  <Target> (304)
ROS

>  <Form> (304)
Free Base

>  <CAS> (304)
13241-33-3 

>  <URL> (304)
http://www.selleckchem.com/products/Neohesperidin.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/08032010512D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6404    1.4195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (305)
852

>  <Formula> (305)
C10H16ClN5

>  <MolWeight> (305)
241.72054

>  <Cat> (305)
S2542

>  <Name> (305)
Phenformin hydrochloride 

>  <Synonyms> (305)
N/A

>  <Target> (305)
AMPK

>  <Form> (305)
Hydrochloride 

>  <CAS> (305)
834-28-6

>  <URL> (305)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
MG132.cdx
csChFnd80/08032010512D

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1370    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7743    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    1.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5461    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7789    7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 20 18  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
>  <Mol_ID> (306)
856

>  <Formula> (306)
C26H41N3O5

>  <MolWeight> (306)
475.62084

>  <Cat> (306)
S2619

>  <Name> (306)
MG-132

>  <Synonyms> (306)
N/A 

>  <Target> (306)
Proteasome

>  <Form> (306)
Free Base

>  <CAS> (306)
133407-82-6 

>  <URL> (306)
http://www.selleckchem.com/products/MG132.html

$$$$
OSI-027.cdx
csChFnd80/08032010512D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.4861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.0266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190   10.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190   11.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   12.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   11.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594   12.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   14.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   14.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   13.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9895    3.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   12.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230   13.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8485    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12  7  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 12  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (307)
857

>  <Formula> (307)
C21H22N6O3

>  <MolWeight> (307)
406.43778

>  <Cat> (307)
S2624

>  <Name> (307)
OSI-027

>  <Synonyms> (307)
N/A 

>  <Target> (307)
mTOR

>  <Form> (307)
Free Base

>  <CAS> (307)
936890-98-1

>  <URL> (307)
http://www.selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/08032010512D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.1581    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    2.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574    2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    2.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    5.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    6.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    6.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    5.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    5.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  1 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (308)
858

>  <Formula> (308)
C17H17N7

>  <MolWeight> (308)
319.36378

>  <Cat> (308)
S2622

>  <Name> (308)
PP-121

>  <Synonyms> (308)
N/A

>  <Target> (308)
DNA-PK, mTOR, PDGF

>  <Form> (308)
Free Base

>  <CAS> (308)
1092788-83-4

>  <URL> (308)
http://www.selleckchem.com/products/PP121.html

$$$$
WP1130.cdx
csChFnd80/08032010512D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4965    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    3.4965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9018    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9018    5.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1122    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9018    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 16  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (309)
861

>  <Formula> (309)
C19H18BrN3O

>  <MolWeight> (309)
384.26972

>  <Cat> (309)
S2243

>  <Name> (309)
Degrasyn (WP1130)

>  <Synonyms> (309)
N/A

>  <Target> (309)
DUB, Bcr-Abl

>  <Form> (309)
Free Base

>  <CAS> (309)
856243-80-6

>  <URL> (309)
http://www.selleckchem.com/products/WP1130.html

$$$$
BKM-120.cdx
csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
>  <Mol_ID> (310)
868

>  <Formula> (310)
C18H21F3N6O2

>  <MolWeight> (310)
410.3935496

>  <Cat> (310)
S2247

>  <Name> (310)
BKM120 (NVP-BKM120)

>  <Synonyms> (310)
N/A 

>  <Target> (310)
PI3K

>  <Form> (310)
Free Base

>  <CAS> (310)
944396-07-0

>  <URL> (310)
http://www.selleckchem.com/products/BKM-120.html

$$$$
LY2157299.cdx
csChFnd80/08032010512D

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5262    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9588    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262    7.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0473    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (311)
871

>  <Formula> (311)
C22H19N5O

>  <MolWeight> (311)
369.41916

>  <Cat> (311)
S2230

>  <Name> (311)
Galunisertib (LY2157299)

>  <Synonyms> (311)
N/A 

>  <Target> (311)
TGF-beta/Smad

>  <Form> (311)
Free Base

>  <CAS> (311)
700874-72-2

>  <URL> (311)
http://www.selleckchem.com/products/ly2157299.html

$$$$
CCT128930.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.1773    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7566    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3797    7.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    7.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    8.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    8.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    6.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    5.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    6.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (312)
875

>  <Formula> (312)
C18H20ClN5

>  <MolWeight> (312)
341.8379

>  <Cat> (312)
S2635

>  <Name> (312)
CCT128930

>  <Synonyms> (312)
N/A 

>  <Target> (312)
Akt

>  <Form> (312)
Free Base

>  <CAS> (312)
885499-61-6

>  <URL> (312)
http://www.selleckchem.com/products/cct128930.html

$$$$
A66.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.4554    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    3.1118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    3.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    6.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    6.7039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    8.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    8.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    7.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    8.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    8.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814    9.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    6.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4129    8.7439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2358    9.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4129   11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814   10.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    7.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9105    6.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2087    7.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (313)
878

>  <Formula> (313)
C17H23N5O2S2

>  <MolWeight> (313)
393.52682

>  <Cat> (313)
S2636

>  <Name> (313)
A66

>  <Synonyms> (313)
N/A 

>  <Target> (313)
PI3K

>  <Form> (313)
Free Base

>  <CAS> (313)
1166227-08-2 

>  <URL> (313)
http://www.selleckchem.com/products/a66.html

$$$$
A-674563.cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    5.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    7.3038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6026    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9949    0.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5644    2.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6691    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
  8 27  1  1  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (314)
881

>  <Formula> (314)
C22H22N4O

>  <MolWeight> (314)
358.43628

>  <Cat> (314)
S2670

>  <Name> (314)
A-674563

>  <Synonyms> (314)
N/A

>  <Target> (314)
Akt, CDK, PKA

>  <Form> (314)
Free Base

>  <CAS> (314)
552325-73-2

>  <URL> (314)
http://www.selleckchem.com/products/a-674563.html

$$$$
AS252424.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    2.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3386    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7386    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615    0.9417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930    2.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615    3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1304    4.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0217    0.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10  4  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  2  0  0  0  0
M  END
>  <Mol_ID> (315)
882

>  <Formula> (315)
C14H8FNO4S

>  <MolWeight> (315)
305.2810232

>  <Cat> (315)
S2671

>  <Name> (315)
AS-252424

>  <Synonyms> (315)
N/A

>  <Target> (315)
PI3K

>  <Form> (315)
Free Base

>  <CAS> (315)
900515-16-4

>  <URL> (315)
http://www.selleckchem.com/products/as-252424.html

$$$$
AS604850.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.3668    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    3.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    1.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    1.5656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7239    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4239    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4871    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7772    4.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  2  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (316)
883

>  <Formula> (316)
C11H5F2NO4S

>  <MolWeight> (316)
285.2235064

>  <Cat> (316)
S2681

>  <Name> (316)
AS-604850

>  <Synonyms> (316)
N/A

>  <Target> (316)
PI3K

>  <Form> (316)
Free Base

>  <CAS> (316)
648449-76-7 

>  <URL> (316)
http://www.selleckchem.com/products/as-604850.html

$$$$
CAY10505.cdx
csChFnd80/08032010512D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4836    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    3.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    2.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665    1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    2.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5260    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5628    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6954    0.1281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6322    1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9322    2.3810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0197    1.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  4  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (317)
884

>  <Formula> (317)
C14H8FNO3S

>  <MolWeight> (317)
289.2816232

>  <Cat> (317)
S2682

>  <Name> (317)
CAY10505

>  <Synonyms> (317)
N/A

>  <Target> (317)
PI3K

>  <Form> (317)
Free Base

>  <CAS> (317)
1218777-13-9

>  <URL> (317)
http://www.selleckchem.com/products/cay10505.html

$$$$
MK0752.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.6553    8.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553    5.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553    5.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7553    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553    8.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    4.7051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7529    9.5465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7496    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660    4.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0453    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  9  1  0  0  0  0
  9 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 14 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (318)
888

>  <Formula> (318)
C21H21ClF2O4S

>  <MolWeight> (318)
442.9038464

>  <Cat> (318)
S2660

>  <Name> (318)
MK-0752

>  <Synonyms> (318)
N/A

>  <Target> (318)
Gamma-secretase

>  <Form> (318)
Free Base

>  <CAS> (318)
471905-41-6 

>  <URL> (318)
http://www.selleckchem.com/products/mk-0752.html

$$$$
SNX2112.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.6951    8.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    6.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    5.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    6.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    8.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    8.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   10.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   10.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   10.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    8.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5364    8.0527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5364    6.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489    5.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9613    6.6527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9613    8.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489    8.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    5.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    4.5576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    3.7347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402    3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443    1.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464    2.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096    4.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    0.2846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    0.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6987    3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5588    2.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  6  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  2  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
>  <Mol_ID> (319)
894

>  <Formula> (319)
C23H27F3N4O3

>  <MolWeight> (319)
464.4806896

>  <Cat> (319)
S2639

>  <Name> (319)
SNX-2112

>  <Synonyms> (319)
N/A

>  <Target> (319)
HSP

>  <Form> (319)
Free Base

>  <CAS> (319)
908112-43-6

>  <URL> (319)
http://www.selleckchem.com/products/snx-2112.html

$$$$
WAY-600.cdx
csChFnd80/08032010512D

 37 43  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    5.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    5.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.9619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    9.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    9.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    7.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3667    8.3619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    9.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   11.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   11.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   13.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   13.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   13.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   11.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0382    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4708    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8402    3.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7770    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3444    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2713    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6360    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0686    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3748    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9422    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5728    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (320)
895

>  <Formula> (320)
C28H30N8O

>  <MolWeight> (320)
494.5908

>  <Cat> (320)
S2689

>  <Name> (320)
WAY-600

>  <Synonyms> (320)
N/A 

>  <Target> (320)
mTOR

>  <Form> (320)
Free Base

>  <CAS> (320)
1062159-35-6 

>  <URL> (320)
http://www.selleckchem.com/products/way-600.html

$$$$
WYE125132.cdx
csChFnd80/08032010512D

 38 44  0  0  0  0  0  0  0  0999 V2000
    6.2830    8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830    7.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830    6.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    6.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3830    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7524    7.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8987    8.9454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    9.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   11.3327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5517   10.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   12.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   12.6454    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8545   14.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   12.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   10.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725    9.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7892    6.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4981    5.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5385    4.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8700    4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1611    6.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1207    7.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7237    3.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0026    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394    3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2394    5.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
  7 18  1  0  0  0  0
  3 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
 19 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 19  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (321)
896

>  <Formula> (321)
C27H33N7O4

>  <MolWeight> (321)
519.59542

>  <Cat> (321)
S2661

>  <Name> (321)
WYE-125132

>  <Synonyms> (321)
N/A

>  <Target> (321)
mTOR

>  <Form> (321)
Free Base

>  <CAS> (321)
1144068-46-1

>  <URL> (321)
http://www.selleckchem.com/products/wye-125132.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.4206    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.3049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    5.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3122    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3283    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3283    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3283    9.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323    9.0829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3283    4.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323    6.3024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7363    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9403    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1527    7.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0339    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4388    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 23 18  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 33 34  3  0  0  0  0
M  END
>  <Mol_ID> (322)
898

>  <Formula> (322)
C25H27F4N3O3S

>  <MolWeight> (322)
525.5587928

>  <Cat> (322)
S1115

>  <Name> (322)
Odanacatib (MK 0822)

>  <Synonyms> (322)
MK0822

>  <Target> (322)
Cathepsin K

>  <Form> (322)
Free Base

>  <CAS> (322)
603139-19-1

>  <URL> (322)
http://www.selleckchem.com/products/Odanacatib-(MK0822).html

$$$$
BMS-754807.cdx
csChFnd80/08032010512D

 34 39  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.8761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    6.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    7.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    8.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    7.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    2.2528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1783    6.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3109    6.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4573    7.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789    2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789    4.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4871    2.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6953    2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9078    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202    2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202    4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9078    5.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6953    4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3284    5.0504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 21  1  0  0  0  0
 20 24  1  1  0  0  0
 20 25  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (323)
899

>  <Formula> (323)
C23H24FN9O

>  <MolWeight> (323)
461.4947632

>  <Cat> (323)
S1124

>  <Name> (323)
BMS-754807

>  <Synonyms> (323)
N/A 

>  <Target> (323)
IGF-1R

>  <Form> (323)
Free Base

>  <CAS> (323)
1001350-96-4

>  <URL> (323)
http://www.selleckchem.com/products/BMS-754807.html

$$$$
TWS119.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1926    3.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (324)
902

>  <Formula> (324)
C18H14N4O2

>  <MolWeight> (324)
318.32936

>  <Cat> (324)
S1590

>  <Name> (324)
TWS119

>  <Synonyms> (324)
N/A

>  <Target> (324)
GSK-3

>  <Form> (324)
Free Base

>  <CAS> (324)
601514-19-6

>  <URL> (324)
http://www.selleckchem.com/products/TWS119.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6331    9.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    9.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   10.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    9.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3075    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8026    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2148    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  3 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 20  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  0  0  0  0
 26 34  1  6  0  0  0
M  END
>  <Mol_ID> (325)
903

>  <Formula> (325)
C25H26ClN5O3

>  <MolWeight> (325)
479.95864

>  <Cat> (325)
S1012

>  <Name> (325)
BMS-536924

>  <Synonyms> (325)
N/A 

>  <Target> (325)
IGF-1R

>  <Form> (325)
Free Base

>  <CAS> (325)
468740-43-4

>  <URL> (325)
http://www.selleckchem.com/products/BMS-536924.html

$$$$
937174-76-0.cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.7039    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    4.6278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    2.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    9.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    9.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3328    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5452    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7577    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5452    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    5.9546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 18 17  1  1  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (326)
904

>  <Formula> (326)
C21H27N7O3

>  <MolWeight> (326)
425.48418

>  <Cat> (326)
S1113

>  <Name> (326)
GSK690693

>  <Synonyms> (326)
N/A

>  <Target> (326)
Akt

>  <Form> (326)
Free Base

>  <CAS> (326)
937174-76-0

>  <URL> (326)
http://www.selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/08032010512D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (327)
907

>  <Formula> (327)
C21H20O6

>  <MolWeight> (327)
368.3799

>  <Cat> (327)
S1848

>  <Name> (327)
Curcumin

>  <Synonyms> (327)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (327)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (327)
Free Base

>  <CAS> (327)
458-37-7

>  <URL> (327)
http://www.selleckchem.com/products/Curcumin.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/08032010512D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (328)
911

>  <Formula> (328)
C6H8O4

>  <MolWeight> (328)
144.12532

>  <Cat> (328)
S2586

>  <Name> (328)
Dimethyl Fumarate

>  <Synonyms> (328)
N/A

>  <Target> (328)
Others

>  <Form> (328)
Free Base

>  <CAS> (328)
624-49-7

>  <URL> (328)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

$$$$
ICG001.cdx
csChFnd80/08032010512D

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909   11.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 13  1  0  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 19 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 38  1  0  0  0  0
M  END
>  <Mol_ID> (329)
914

>  <Formula> (329)
C33H32N4O4

>  <MolWeight> (329)
548.63158

>  <Cat> (329)
S2662

>  <Name> (329)
ICG-001

>  <Synonyms> (329)
N/A

>  <Target> (329)
Wnt/beta-catenin

>  <Form> (329)
Free Base

>  <CAS> (329)
780757-88-2

>  <URL> (329)
http://www.selleckchem.com/products/icg-001.html

$$$$
SNX5422.cdx
csChFnd80/08032010512D

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.0041    4.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    4.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    6.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    6.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266    5.6536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    4.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    6.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    7.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    3.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    8.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341    8.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002    9.1494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7986    8.4034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    9.4824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8496    4.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0579    3.8207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0579    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4827    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4827    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6910    1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8992    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1074    1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3156    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8992    3.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3414    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 20 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (330)
916

>  <Formula> (330)
C25H30F3N5O4

>  <MolWeight> (330)
521.5320096

>  <Cat> (330)
S2656

>  <Name> (330)
PF-04929113 (SNX-5422)

>  <Synonyms> (330)
N/A 

>  <Target> (330)
HSP

>  <Form> (330)
Free Base

>  <CAS> (330)
908115-27-5

>  <URL> (330)
http://www.selleckchem.com/products/pf-04929113.html

$$$$
Ciprofibrate.cdx
csChFnd80/08032010512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.0082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    4.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2660    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (331)
919

>  <Formula> (331)
C13H14Cl2O3

>  <MolWeight> (331)
289.15446

>  <Cat> (331)
S2665

>  <Name> (331)
Ciprofibrate

>  <Synonyms> (331)
N/A

>  <Target> (331)
PPAR

>  <Form> (331)
Free Base

>  <CAS> (331)
52214-84-3

>  <URL> (331)
http://www.selleckchem.com/products/ciprofibrate.html

$$$$
Geldanamycin.cdx
csChFnd80/08032010512D

 40 41  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.5118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    5.2118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9035    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4474    2.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2703    3.8118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4474    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    3.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7011    3.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785    6.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    3.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3630    2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7582    2.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
  6 25  1  0  0  0  0
 25  4  1  0  0  0  0
 25 26  2  0  0  0  0
 13 27  1  1  0  0  0
 21 28  1  1  0  0  0
 16 29  1  1  0  0  0
 11 30  2  0  0  0  0
 17 31  1  6  0  0  0
 14 32  1  0  0  0  0
 24 33  1  0  0  0  0
 23 34  1  6  0  0  0
 22 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  0  0  0  0
 35 40  1  0  0  0  0
M  END
>  <Mol_ID> (332)
922

>  <Formula> (332)
C29H40N2O9

>  <MolWeight> (332)
560.6359

>  <Cat> (332)
S2713

>  <Name> (332)
Geldanamycin

>  <Synonyms> (332)
N/A

>  <Target> (332)
HSP

>  <Form> (332)
Free Base

>  <CAS> (332)
30562-34-6

>  <URL> (332)
http://www.selleckchem.com/products/geldanamycin.html

$$$$
A769662.cdx
csChFnd80/08032010512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8514    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3472    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7783    5.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2109    6.5337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0443    4.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6486    3.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 20 26  2  0  0  0  0
 23 24  3  0  0  0  0
M  END
>  <Mol_ID> (333)
923

>  <Formula> (333)
C20H12N2O3S

>  <MolWeight> (333)
360.38588

>  <Cat> (333)
S2697

>  <Name> (333)
A-769662

>  <Synonyms> (333)
N/A

>  <Target> (333)
AMPK

>  <Form> (333)
Free Base

>  <CAS> (333)
844499-71-4

>  <URL> (333)
http://www.selleckchem.com/products/a-769662.html

$$$$
GSK1838705A.cdx
csChFnd80/08032010512D

 39 43  0  0  0  0  0  0  0  0999 V2000
    3.6289    8.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   14.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   13.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.3205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    1.4935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    6.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    7.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    8.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693    3.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9717    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7675    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2699    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31  5  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (334)
927

>  <Formula> (334)
C27H29FN8O3

>  <MolWeight> (334)
532.5693632

>  <Cat> (334)
S2703

>  <Name> (334)
GSK1838705A

>  <Synonyms> (334)
N/A

>  <Target> (334)
IGF-1, ALK

>  <Form> (334)
Free Base

>  <CAS> (334)
1116235-97-2

>  <URL> (334)
http://www.selleckchem.com/products/gsk1838705a.html

$$$$
YO 01027.cdx
csChFnd80/08032010512D

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2474    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5852    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    6.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9861    5.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6874    6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011    7.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3000    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6115    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 21  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 19  1  0  0  0  0
 13 34  1  6  0  0  0
M  END
>  <Mol_ID> (335)
928

>  <Formula> (335)
C26H23F2N3O3

>  <MolWeight> (335)
463.4759264

>  <Cat> (335)
S2711

>  <Name> (335)
YO-01027 (Dibenzazepine)

>  <Synonyms> (335)
N/A

>  <Target> (335)
Gamma-secretase

>  <Form> (335)
Free Base

>  <CAS> (335)
209984-56-5

>  <URL> (335)
http://www.selleckchem.com/products/yo-01027.html

$$$$
GSK1070916.cdx
csChFnd80/08032010512D

 38 42  0  0  0  0  0  0  0  0999 V2000
    8.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3117    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7117    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7117    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3117    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4093    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8093    3.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5068    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5068    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5497    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1497    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7573    7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3903    4.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    5.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    5.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    3.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    4.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    5.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (336)
930

>  <Formula> (336)
C30H33N7O

>  <MolWeight> (336)
507.62932

>  <Cat> (336)
S2740

>  <Name> (336)
GSK1070916

>  <Synonyms> (336)
N/A 

>  <Target> (336)
Aurora Kinase

>  <Form> (336)
Free Base

>  <CAS> (336)
942918-07-2

>  <URL> (336)
http://www.selleckchem.com/products/gsk1070916.html

$$$$
TG101348.cdx
csChFnd80/08032010512D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2620    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    8.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    7.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    6.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    2.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (337)
932

>  <Formula> (337)
C27H36N6O3S

>  <MolWeight> (337)
524.67814

>  <Cat> (337)
S2736

>  <Name> (337)
Fedratinib (SAR302503, TG101348)

>  <Synonyms> (337)
N/A

>  <Target> (337)
JAK 

>  <Form> (337)
Free Base

>  <CAS> (337)
936091-26-8

>  <URL> (337)
http://www.selleckchem.com/products/tg-101348.html

$$$$
CH2132799.cdx
csChFnd80/08032010512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7372    0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066    1.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6713    2.1509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0236    2.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9969    0.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3456    3.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 14  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (338)
934

>  <Formula> (338)
C15H19N7O3S

>  <MolWeight> (338)
377.42146

>  <Cat> (338)
S2699

>  <Name> (338)
CH5132799

>  <Synonyms> (338)
N/A

>  <Target> (338)
PI3K, mTOR

>  <Form> (338)
Free Base

>  <CAS> (338)
1007207-67-1

>  <URL> (338)
http://www.selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/08032010512D

 35 39  0  0  0  0  0  0  0  0999 V2000
   12.0705    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0705    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2829    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4953    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4953    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2829    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7036    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    4.6302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6748    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    4.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    5.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    7.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    5.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    8.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    8.3389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7903    9.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
M  END
>  <Mol_ID> (339)
935

>  <Formula> (339)
C23H30N8O3S

>  <MolWeight> (339)
498.6011

>  <Cat> (339)
S2696

>  <Name> (339)
Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (339)
N/A 

>  <Target> (339)
mTOR, PI3K

>  <Form> (339)
Free Base

>  <CAS> (339)
1032754-93-0

>  <URL> (339)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
PH797804.cdx
csChFnd80/08032010512D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   12.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   12.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   15.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   14.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    9.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    8.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    6.0496    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (340)
945

>  <Formula> (340)
C22H19BrF2N2O3

>  <MolWeight> (340)
477.2986664

>  <Cat> (340)
S2726

>  <Name> (340)
PH-797804

>  <Synonyms> (340)
N/A

>  <Target> (340)
p38 MAPK

>  <Form> (340)
Free Base

>  <CAS> (340)
586379-66-0

>  <URL> (340)
http://www.selleckchem.com/products/ph-797804.html

$$$$
SB415286.cdx
csChFnd80/08032010512D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.2396    5.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196    4.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034    5.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    6.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    3.0163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078    3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3076    3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    5.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186    5.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7076    3.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2871    0.5657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    3.3796    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    4.7383    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  1 19  2  0  0  0  0
  4 20  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (341)
947

>  <Formula> (341)
C16H10ClN3O5

>  <MolWeight> (341)
359.7207

>  <Cat> (341)
S2729

>  <Name> (341)
SB 415286

>  <Synonyms> (341)
N/A

>  <Target> (341)
GSK-3

>  <Form> (341)
Free Base

>  <CAS> (341)
264218-23-7

>  <URL> (341)
http://www.selleckchem.com/products/sb-415286.html

$$$$
INK 128.cdx
csChFnd80/08032010512D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    6.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    7.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    8.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    8.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    6.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685    8.1477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221    9.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527    9.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589   10.4736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (342)
948

>  <Formula> (342)
C15H15N7O

>  <MolWeight> (342)
309.3259

>  <Cat> (342)
S2811

>  <Name> (342)
INK 128 (MLN0128)

>  <Synonyms> (342)
N/A 

>  <Target> (342)
mTOR 

>  <Form> (342)
Free Base

>  <CAS> (342)
1224844-38-5

>  <URL> (342)
http://www.selleckchem.com/products/ink128.html

$$$$
Linagliptin.cdx
csChFnd80/08032010512D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0448    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    5.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8225    5.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1836    5.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5448    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0424    0.3745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 14 28  2  0  0  0  0
 15 29  1  0  0  0  0
 18 30  2  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  3  0  0  0  0
 33 34  1  0  0  0  0
 24 35  1  1  0  0  0
M  END
>  <Mol_ID> (343)
949

>  <Formula> (343)
C25H28N8O2

>  <MolWeight> (343)
472.54222

>  <Cat> (343)
S3031

>  <Name> (343)
Linagliptin (BI-1356)

>  <Synonyms> (343)
N/A 

>  <Target> (343)
DPP-4

>  <Form> (343)
Free Base

>  <CAS> (343)
668270-12-0

>  <URL> (343)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

$$$$
MK-5108.cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4702    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074    2.0923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  2  0  0  0  0
  6 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  1  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (344)
951

>  <Formula> (344)
C22H21ClFN3O3S

>  <MolWeight> (344)
461.9368432

>  <Cat> (344)
S2770

>  <Name> (344)
MK-5108 (VX-689)

>  <Synonyms> (344)
N/A 

>  <Target> (344)
Aurora Kinase

>  <Form> (344)
Free Base

>  <CAS> (344)
1010085-13-8

>  <URL> (344)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4157    1.0573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (345)
958

>  <Formula> (345)
C20H22ClN3O2

>  <MolWeight> (345)
371.86058

>  <Cat> (345)
S2627

>  <Name> (345)
Tubastatin A hydrochloride

>  <Synonyms> (345)
N/A

>  <Target> (345)
HDAC

>  <Form> (345)
Hydrochloride

>  <CAS> (345)
1310693-92-5

>  <URL> (345)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
PF-04691502.cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22  7  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (346)
960

>  <Formula> (346)
C22H27N5O4

>  <MolWeight> (346)
425.48088

>  <Cat> (346)
S2743

>  <Name> (346)
PF-04691502

>  <Synonyms> (346)
N/A

>  <Target> (346)
mTOR, PI3K, Akt

>  <Form> (346)
Free Base

>  <CAS> (346)
1013101-36-4 

>  <URL> (346)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Adenine hydrochloride.cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9397    1.4097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (347)
961

>  <Formula> (347)
C5H6ClN5

>  <MolWeight> (347)
171.58764

>  <Cat> (347)
S1983

>  <Name> (347)
Adenine hydrochloride

>  <Synonyms> (347)
N/A

>  <Target> (347)
DNA/RNA Synthesis

>  <Form> (347)
Hydrochloride

>  <CAS> (347)
2922-28-3 

>  <URL> (347)
http://www.selleckchem.com/products/adenine-hydrochloride.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/08032010512D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (348)
972

>  <Formula> (348)
C8H12ClNO3

>  <MolWeight> (348)
205.63878

>  <Cat> (348)
S3113

>  <Name> (348)
Pyridoxine hydrochloride

>  <Synonyms> (348)
N/A 

>  <Target> (348)
Vitamin

>  <Form> (348)
Hydrochloride

>  <CAS> (348)
58-56-0

>  <URL> (348)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Uridine.cdx
csChFnd80/08032010512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (349)
983

>  <Formula> (349)
C9H12N2O6

>  <MolWeight> (349)
244.20138

>  <Cat> (349)
S2029

>  <Name> (349)
Uridine

>  <Synonyms> (349)
N/A

>  <Target> (349)
DNA/RNA Synthesis

>  <Form> (349)
Free Base

>  <CAS> (349)
58-96-8

>  <URL> (349)
http://www.selleckchem.com/products/uridine.html

$$$$
Geniposide.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    9.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    6.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  5  8  1  1  0  0  0
  4  9  1  6  0  0  0
 10  9  1  1  0  0  0
  6 11  1  6  0  0  0
  2 12  1  6  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
M  END
>  <Mol_ID> (350)
1004

>  <Formula> (350)
C17H24O10

>  <MolWeight> (350)
388.36646

>  <Cat> (350)
S2411

>  <Name> (350)
Geniposide

>  <Synonyms> (350)
N/A

>  <Target> (350)
Others

>  <Form> (350)
Free Base

>  <CAS> (350)
24512-63-8

>  <URL> (350)
http://www.selleckchem.com/products/geniposide.html

$$$$
Idebenone.cdx
csChFnd80/08032010512D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (351)
1007

>  <Formula> (351)
C19H30O5

>  <MolWeight> (351)
338.4385

>  <Cat> (351)
S2605

>  <Name> (351)
Idebenone

>  <Synonyms> (351)
N/A

>  <Target> (351)
ROS

>  <Form> (351)
Free Base

>  <CAS> (351)
58186-27-9

>  <URL> (351)
http://www.selleckchem.com/products/idebenone.html

$$$$
LY2811376.cdx
csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15 11  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (352)
1022

>  <Formula> (352)
C15H14F2N4S

>  <MolWeight> (352)
320.3602664

>  <Cat> (352)
S1528

>  <Name> (352)
LY2811376

>  <Synonyms> (352)
LY 2811376 

>  <Target> (352)
5-alpha Reductase

>  <Form> (352)
Free Base

>  <CAS> (352)
1194044-20-6

>  <URL> (352)
http://www.selleckchem.com/products/LY2811376.html

$$$$
Thalidomide.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (353)
1023

>  <Formula> (353)
C13H10N2O4

>  <MolWeight> (353)
258.2295

>  <Cat> (353)
S1193

>  <Name> (353)
Thalidomide

>  <Synonyms> (353)
Thalomid 

>  <Target> (353)
E3 Ligase ,TNF-alpha

>  <Form> (353)
Free Base

>  <CAS> (353)
50-35-1

>  <URL> (353)
http://www.selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995    8.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   10.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    9.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    8.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (354)
1024

>  <Formula> (354)
C23H36N2O2

>  <MolWeight> (354)
372.54414

>  <Cat> (354)
S1197

>  <Name> (354)
Finasteride

>  <Synonyms> (354)
N/A 

>  <Target> (354)
5-alpha Reductase

>  <Form> (354)
Free Base

>  <CAS> (354)
98319-26-7

>  <URL> (354)
http://www.selleckchem.com/products/Finasteride.html

$$$$
Dacarbazine.cdx
csChFnd80/08032010512D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (355)
1026

>  <Formula> (355)
C6H10N6O

>  <MolWeight> (355)
182.1832

>  <Cat> (355)
S1221

>  <Name> (355)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (355)
DTIC 

>  <Target> (355)
DNA/RNA Synthesis

>  <Form> (355)
Free Base

>  <CAS> (355)
891986

>  <URL> (355)
http://www.selleckchem.com/products/Dacarbazine.html

$$$$
Tioxolone.cdx
csChFnd80/08032010512D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (356)
1032

>  <Formula> (356)
C7H4O3S

>  <MolWeight> (356)
168.16986

>  <Cat> (356)
S2603

>  <Name> (356)
Tioxolone

>  <Synonyms> (356)
N/A 

>  <Target> (356)
Carbonic Anhydrase

>  <Form> (356)
Free Base

>  <CAS> (356)
4991-65-5

>  <URL> (356)
http://www.selleckchem.com/products/tioxolone.html

$$$$
Sodium salicylate.cdx
csChFnd80/08032010512D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (357)
1036

>  <Formula> (357)
C7H6NaO3

>  <MolWeight> (357)
161.11051

>  <Cat> (357)
S3137

>  <Name> (357)
Sodium salicylate

>  <Synonyms> (357)
N/A 

>  <Target> (357)
NF-¦ÊB

>  <Form> (357)
sodium salt

>  <CAS> (357)
54-21-7

>  <URL> (357)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
TPCA-1.cdx
csChFnd80/08032010512D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (358)
1039

>  <Formula> (358)
C12H10FN3O2S

>  <MolWeight> (358)
279.2901032

>  <Cat> (358)
S2824

>  <Name> (358)
TPCA-1

>  <Synonyms> (358)
N/A 

>  <Target> (358)
IKK

>  <Form> (358)
Free Base

>  <CAS> (358)
507475-17-4

>  <URL> (358)
http://www.selleckchem.com/products/tpca-1.html

$$$$
Entacapone.cdx
csChFnd80/08032010512D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
  3 10  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (359)
1041

>  <Formula> (359)
C14H15N3O5

>  <MolWeight> (359)
305.286

>  <Cat> (359)
S3147

>  <Name> (359)
Entacapone

>  <Synonyms> (359)
N/A 

>  <Target> (359)
Histone Methyltransferase

>  <Form> (359)
Free Base

>  <CAS> (359)
130929-57-6

>  <URL> (359)
http://www.selleckchem.com/products/entacapone.html

$$$$
Brinzolamide.cdx
csChFnd80/08032010512D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (360)
1050

>  <Formula> (360)
C12H21N3O5S3

>  <MolWeight> (360)
383.50724

>  <Cat> (360)
S3178

>  <Name> (360)
Brinzolamide

>  <Synonyms> (360)
Azopt 

>  <Target> (360)
Carbonic Anhydrase

>  <Form> (360)
Free Base

>  <CAS> (360)
138890-62-7

>  <URL> (360)
http://www.selleckchem.com/products/brinzolamide.html

$$$$
Flumequine.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (361)
1053

>  <Formula> (361)
C14H12FNO3

>  <MolWeight> (361)
261.2483832

>  <Cat> (361)
S3181

>  <Name> (361)
Flumequine

>  <Synonyms> (361)
N/A 

>  <Target> (361)
Topoisomerase

>  <Form> (361)
Free Base

>  <CAS> (361)
42835-25-6

>  <URL> (361)
http://www.selleckchem.com/products/flumequine.html

$$$$
AZD 6482.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 13 19  1  0  0  0  0
 17 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 15 26  1  0  0  0  0
 21 30  1  0  0  0  0
 11 19  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (362)
1062

>  <Formula> (362)
C22H24N4O4

>  <MolWeight> (362)
408.45036

>  <Cat> (362)
S1462

>  <Name> (362)
AZD6482

>  <Synonyms> (362)
N/A 

>  <Target> (362)
PI3K

>  <Form> (362)
Free Base

>  <CAS> (362)
1173900-33-8

>  <URL> (362)
http://www.selleckchem.com/products/azd6482.html

$$$$
Tideglusib.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.0229    0.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1776    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3239    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123    1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  2  0  0  0  0
 19 24  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Mol_ID> (363)
1068

>  <Formula> (363)
C19H14N2O2S

>  <MolWeight> (363)
334.39166

>  <Cat> (363)
S2823

>  <Name> (363)
Tideglusib

>  <Synonyms> (363)
N/A 

>  <Target> (363)
GSK-3

>  <Form> (363)
Free Base

>  <CAS> (363)
865854-05-3 

>  <URL> (363)
http://www.selleckchem.com/products/tideglusib.html

$$$$
Ascorbic acid.cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8967    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (364)
1070

>  <Formula> (364)
C6H8O6

>  <MolWeight> (364)
176.12412

>  <Cat> (364)
S3114

>  <Name> (364)
Vitamin C (Ascorbic acid)

>  <Synonyms> (364)
N/A 

>  <Target> (364)
Vitamin

>  <Form> (364)
Free Base

>  <CAS> (364)
50-81-7

>  <URL> (364)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/08032010512D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7154    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3401    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5483    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3401    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9483    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2483    8.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2483    5.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3401    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7024   10.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6924    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4971    3.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1348    2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1247    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4770    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8394    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8494    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 25  1  0  0  0  0
 23 29  1  1  0  0  0
 15 30  1  1  0  0  0
 25 31  1  0  0  0  0
 11 32  1  6  0  0  0
 19 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 29 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 33 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
M  END
>  <Mol_ID> (365)
1072

>  <Formula> (365)
C40H57N5O7

>  <MolWeight> (365)
719.90988

>  <Cat> (365)
S2853

>  <Name> (365)
Carfilzomib (PR-171)

>  <Synonyms> (365)
N/A 

>  <Target> (365)
Proteasome

>  <Form> (365)
Free Base

>  <CAS> (365)
868540-17-4

>  <URL> (365)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
Equol.cdx
csChFnd80/08032010512D

 18 20  0  0  0  0  0  0  0  0999 V2000
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (366)
1079

>  <Formula> (366)
C15H14O3

>  <MolWeight> (366)
242.26986

>  <Cat> (366)
S2450

>  <Name> (366)
Equol

>  <Synonyms> (366)
N/A 

>  <Target> (366)
Estrogen/progestogen Receptor

>  <Form> (366)
Free Base

>  <CAS> (366)
531-95-3

>  <URL> (366)
http://www.selleckchem.com/products/equol.html

$$$$
StemRegenin 1.cdx
csChFnd80/08032010512D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.3523    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685    1.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9937    4.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    5.9512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2095    4.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5789    4.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0115    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    3.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789    7.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560    8.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4712    7.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6338    3.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4213    3.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3809    2.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9503    1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3427    1.6925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4213    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6338    5.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8462    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8462    3.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 13 18  2  0  0  0  0
  9 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 22 30  2  0  0  0  0
 23 27  2  0  0  0  0
 15 24  1  0  0  0  0
  8  9  1  0  0  0  0
  4  7  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
>  <Mol_ID> (367)
1082

>  <Formula> (367)
C24H23N5OS

>  <MolWeight> (367)
429.53732

>  <Cat> (367)
S2858

>  <Name> (367)
StemRegenin 1

>  <Synonyms> (367)
N/A 

>  <Target> (367)
AhR

>  <Form> (367)
Free Base

>  <CAS> (367)
1227633-49-9

>  <URL> (367)
http://www.selleckchem.com/products/stemRegenin-1.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/08032010512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8287    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4743    2.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8571    2.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.8415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7202    1.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    6.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759    0.7856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  7  2  1  1  0  0  0
  8  9  1  1  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
M  END
>  <Mol_ID> (368)
1084

>  <Formula> (368)
C9H12ClN3O4

>  <MolWeight> (368)
261.66228

>  <Cat> (368)
S1973

>  <Name> (368)
Cyclocytidine HCl

>  <Synonyms> (368)
N/A 

>  <Target> (368)
DNA/RNA Synthesis

>  <Form> (368)
Hydrochloride

>  <CAS> (368)
10212-25-6

>  <URL> (368)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/08032010512D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    8.4146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    8.4146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.1146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.2073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.9073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (369)
1085

>  <Formula> (369)
C15H8ClF6NO2

>  <MolWeight> (369)
383.6729392

>  <Cat> (369)
S2864

>  <Name> (369)
IMD0354

>  <Synonyms> (369)
N/A

>  <Target> (369)
IKK

>  <Form> (369)
Free Base

>  <CAS> (369)
978-62-1

>  <URL> (369)
http://www.selleckchem.com/products/imd-0354.html

$$$$
ML130.cdx
csChFnd80/08032010512D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513    5.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    5.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (370)
1086

>  <Formula> (370)
C14H13N3O2S

>  <MolWeight> (370)
287.33692

>  <Cat> (370)
S2863

>  <Name> (370)
ML130

>  <Synonyms> (370)
N/A

>  <Target> (370)
NOD1

>  <Form> (370)
Free Base

>  <CAS> (370)
799264-47-4

>  <URL> (370)
http://www.selleckchem.com/products/ml130.html

$$$$
T0070907.cdx
csChFnd80/08032010512D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  6 16  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (371)
1087

>  <Formula> (371)
C12H8ClN3O3

>  <MolWeight> (371)
277.66322

>  <Cat> (371)
S2871

>  <Name> (371)
T0070907

>  <Synonyms> (371)
N/A

>  <Target> (371)
PPAR

>  <Form> (371)
Free Base

>  <CAS> (371)
313516-66-4

>  <URL> (371)
http://www.selleckchem.com/products/t0070907.html

$$$$
WHI-P154.cdx
csChFnd80/08032010512D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (372)
1090

>  <Formula> (372)
C16H14BrN3O3

>  <MolWeight> (372)
376.20466

>  <Cat> (372)
S2867

>  <Name> (372)
WHI-P154

>  <Synonyms> (372)
N/A

>  <Target> (372)
JAK, EGFR

>  <Form> (372)
Free Base

>  <CAS> (372)
211555-04-3

>  <URL> (372)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Schisandrin B.cdx
csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (373)
1108

>  <Formula> (373)
C23H28O6

>  <MolWeight> (373)
400.46482

>  <Cat> (373)
S3600

>  <Name> (373)
Schisandrin B

>  <Synonyms> (373)
N/A

>  <Target> (373)
Others

>  <Form> (373)
Free Base

>  <CAS> (373)
61281-37-6

>  <URL> (373)
http://www.selleckchem.com/products/schisandrin-b.html

$$$$
U-104.cdx
csChFnd80/08032010512D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  3  1  0  0  0  0
 14 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (374)
1112

>  <Formula> (374)
C13H12FN3O3S

>  <MolWeight> (374)
309.3160832

>  <Cat> (374)
S2866

>  <Name> (374)
U-104

>  <Synonyms> (374)
N/A

>  <Target> (374)
Carbonic Anhydrase

>  <Form> (374)
Free Base

>  <CAS> (374)
178606-66-1

>  <URL> (374)
http://www.selleckchem.com/products/u-104.html

$$$$
Camostat mesilate.cdx
csChFnd80/08032010512D

 34 34  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7770    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9770    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (375)
1114

>  <Formula> (375)
C21H26N4O8S

>  <MolWeight> (375)
494.51814

>  <Cat> (375)
S2874

>  <Name> (375)
Camostat Mesilate (FOY-305)

>  <Synonyms> (375)
N/A

>  <Target> (375)
HCV Protease

>  <Form> (375)
Mesilate

>  <CAS> (375)
59721-29-8

>  <URL> (375)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
IKK-16.cdx
csChFnd80/08032010512D

 35 40  0  0  0  0  0  0  0  0999 V2000
   12.9671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3598    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1598    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1574    6.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5880    7.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6284    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8408    7.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 14 22  2  0  0  0  0
 15 19  2  0  0  0  0
 10 17  1  0  0  0  0
  4  7  1  0  0  0  0
 23 24  2  0  0  0  0
  1 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 28 31  1  0  0  0  0
 17 16  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (376)
1121

>  <Formula> (376)
C28H29N5OS

>  <MolWeight> (376)
483.62776

>  <Cat> (376)
S2882

>  <Name> (376)
IKK-16

>  <Synonyms> (376)
N/A

>  <Target> (376)
IKK

>  <Form> (376)
Free Base

>  <CAS> (376)
873225-46-8

>  <URL> (376)
http://www.selleckchem.com/products/ikk-16.html

$$$$
Betulinic acid.cdx
csChFnd80/08032010512D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    3.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (377)
1123

>  <Formula> (377)
C30H48O3

>  <MolWeight> (377)
456.70032

>  <Cat> (377)
S3603

>  <Name> (377)
Betulinic acid

>  <Target> (377)
N/A

>  <Form> (377)
Free Base

>  <CAS> (377)
472-15-1

>  <URL> (377)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/08032010512D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5697    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7560    3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872    7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156    5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    5.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  8 14  1  6  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (378)
1124

>  <Formula> (378)
C20H24O6

>  <MolWeight> (378)
360.40096

>  <Cat> (378)
S3604

>  <Name> (378)
Triptolide

>  <Synonyms> (378)
N/A

>  <Target> (378)
NF-¦ÊB

>  <Form> (378)
Free Base

>  <CAS> (378)
38748-32-2

>  <URL> (378)
http://www.selleckchem.com/products/triptolide.html

$$$$
Pirfenidone.cdx
csChFnd80/08032010512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1980    2.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (379)
1126

>  <Formula> (379)
C12H11NO

>  <MolWeight> (379)
185.22184

>  <Cat> (379)
S2907

>  <Name> (379)
Pirfenidone

>  <Synonyms> (379)
N/A

>  <Target> (379)
TGF-beta/Smad

>  <Form> (379)
Free Base

>  <CAS> (379)
53179-13-8

>  <URL> (379)
http://www.selleckchem.com/products/pirfenidone.html

$$$$
Tempol.cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1051    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    2.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5977    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
    4.2034    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  RAD  1   7   2
M  END
>  <Mol_ID> (380)
1127

>  <Formula> (380)
C9H18NO2 *

>  <MolWeight> (380)
172.24472

>  <Cat> (380)
S2910

>  <Name> (380)
Tempol (4-Hydroxy-TEMPO)

>  <Synonyms> (380)
N/A

>  <Target> (380)
Immunology & Inflammation related

>  <Form> (380)
Free Base

>  <CAS> (380)
2226-96-2

>  <URL> (380)
http://www.selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
BI-D1870.cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (381)
1130

>  <Formula> (381)
C19H23F2N5O2

>  <MolWeight> (381)
391.4150264

>  <Cat> (381)
S2843

>  <Name> (381)
BI-D1870

>  <Synonyms> (381)
N/A

>  <Target> (381)
S6 Kinase

>  <Form> (381)
Free Base

>  <CAS> (381)
501437-28-1

>  <URL> (381)
http://www.selleckchem.com/products/bi-d1870.html

$$$$
S-Ruxolitinib.cdx
csChFnd80/08032010512D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (382)
1137

>  <Formula> (382)
C17H18N6

>  <MolWeight> (382)
306.36502

>  <Cat> (382)
S2902

>  <Name> (382)
S-Ruxolitinib

>  <Synonyms> (382)
N/A

>  <Target> (382)
JAK

>  <Form> (382)
Free Base

>  <CAS> (382)
941685-37-6

>  <URL> (382)
http://www.selleckchem.com/products/s-ruxolitinib.html

$$$$
GW9662.cdx
csChFnd80/08032010512D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.1958    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    1.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    3.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8301    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7020    1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    6.0399    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3915    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7915    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4808    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (383)
1154

>  <Formula> (383)
C13H9ClN2O3

>  <MolWeight> (383)
276.67516

>  <Cat> (383)
S2915

>  <Name> (383)
GW9662

>  <Synonyms> (383)
N/A

>  <Target> (383)
PPAR

>  <Form> (383)
Free Base

>  <CAS> (383)
22978-25-2

>  <URL> (383)
http://www.selleckchem.com/products/gw9662.html

$$$$
Go 6983.cdx
csChFnd80/08032010512D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    6.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    7.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    8.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393   11.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067   10.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9393    9.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    9.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7719   10.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0988   11.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798   11.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102    7.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102    6.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7226    5.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9351    6.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9351    7.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7226    8.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1787    8.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558    7.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1787    5.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  2  0  0  0  0
 11 20  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 26  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
>  <Mol_ID> (384)
1155

>  <Formula> (384)
C26H26N4O3

>  <MolWeight> (384)
442.50964

>  <Cat> (384)
S2911

>  <Name> (384)
Go 6983

>  <Synonyms> (384)
N/A

>  <Target> (384)
PKC

>  <Form> (384)
Free Base

>  <CAS> (384)
133053-19-7

>  <URL> (384)
http://www.selleckchem.com/products/go-6983.html

$$$$
IOX2.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 12 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 18 19  1  0  0  0  0
  8 18  1  0  0  0  0
  9 25  2  0  0  0  0
 11 26  1  0  0  0  0
  6 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (385)
1159

>  <Formula> (385)
C19H16N2O5

>  <MolWeight> (385)
352.34074

>  <Cat> (385)
S2919

>  <Name> (385)
IOX2

>  <Synonyms> (385)
N/A

>  <Target> (385)
HIF

>  <Form> (385)
Free Base

>  <CAS> (385)
931398-72-0

>  <URL> (385)
http://www.selleckchem.com/products/iox2.html

$$$$
TAK 715.cdx
csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.2000   10.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   11.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.1614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923    4.3777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    2.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9504    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 19 21  1  0  0  0  0
 28 29  1  0  0  0  0
 17 28  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (386)
1166

>  <Formula> (386)
C24H21N3OS

>  <MolWeight> (386)
399.50804

>  <Cat> (386)
S2928

>  <Name> (386)
TAK 715

>  <Synonyms> (386)
N/A 

>  <Target> (386)
p38 MAPK

>  <Form> (386)
Free Base

>  <CAS> (386)
303162-79-0

>  <URL> (386)
http://www.selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/08032010512D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.0923    0.6457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    4.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (387)
1167

>  <Formula> (387)
C10H10N2O2S

>  <MolWeight> (387)
222.2636

>  <Cat> (387)
S2926

>  <Name> (387)
TDZD-8

>  <Synonyms> (387)
N/A

>  <Target> (387)
GSK-3

>  <Form> (387)
Free Base

>  <CAS> (387)
327036-89-5 

>  <URL> (387)
http://www.selleckchem.com/products/tdzd-8.html

$$$$
Melatonin.cdx
csChFnd80/08032010512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    4.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    1.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9626    1.2758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2894    1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3262    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5795    3.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (388)
1168

>  <Formula> (388)
C13H16N2O2

>  <MolWeight> (388)
232.27834

>  <Cat> (388)
S1204

>  <Name> (388)
Melatonin

>  <Synonyms> (388)
Melatonex

>  <Target> (388)
MT Receptor

>  <Form> (388)
Free Base

>  <CAS> (388)
73-31-4

>  <URL> (388)
http://www.selleckchem.com/products/Melatonin.html

$$$$
H-89.cdx
csChFnd80/08032010512D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.5082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.2058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.3034    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.1681    3.0529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7681    3.0529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (389)
1172

>  <Formula> (389)
C20H22BrCl2N3O2S

>  <MolWeight> (389)
519.28258

>  <Cat> (389)
S1582

>  <Name> (389)
H 89 2HCl

>  <Synonyms> (389)
N/A

>  <Target> (389)
S6 Kinase

>  <Form> (389)
Dihydrochloride

>  <CAS> (389)
130964-39-5

>  <URL> (389)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
Oxfendazole.cdx
csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    1.3951    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5175    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126    4.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    5.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  2 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (390)
1176

>  <Formula> (390)
C15H13N3O3S

>  <MolWeight> (390)
315.34702

>  <Cat> (390)
S1830

>  <Name> (390)
Oxfendazole

>  <Synonyms> (390)
N/A

>  <Target> (390)
Antifection

>  <Form> (390)
Free Base

>  <CAS> (390)
53716-50-0

>  <URL> (390)
http://www.selleckchem.com/products/oxfendazole.html

$$$$

csChFnd80/08032010512D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.0158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    4.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    3.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    5.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    1.9235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    2.8448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    3.8852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    2.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    5.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.9207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (391)
1181

>  <Formula> (391)
C18H25N3O2

>  <MolWeight> (391)
315.41

>  <Cat> (391)
S1540

>  <Name> (391)
Saxagliptin (BMS-477118,Onglyza)

>  <Synonyms> (391)
N/A

>  <Target> (391)
DPP-4

>  <Form> (391)
Free Base

>  <CAS> (391)
361442-04-8

>  <URL> (391)
http://www.selleckchem.com/products/Saxagliptin(Onglyza).html

$$$$
Tiopronin.cdx
csChFnd80/08032010512D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (392)
1196

>  <Formula> (392)
C5H9NO3S

>  <MolWeight> (392)
163.19486

>  <Cat> (392)
S2062

>  <Name> (392)
Tiopronin (Thiola)

>  <Synonyms> (392)
N/A

>  <Target> (392)
ROS

>  <Form> (392)
Free Base

>  <CAS> (392)
19392

>  <URL> (392)
http://www.selleckchem.com/products/tiopronin-thiola.html

$$$$
Balofloxacin.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (393)
1197

>  <Formula> (393)
C20H24FN3O4

>  <MolWeight> (393)
389.4206632

>  <Cat> (393)
S2064

>  <Name> (393)
Balofloxacin

>  <Synonyms> (393)
N/A

>  <Target> (393)
Topoisomerase

>  <Form> (393)
Free Base

>  <CAS> (393)
127294-70-6

>  <URL> (393)
http://www.selleckchem.com/products/balofloxacin.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/08032010512D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7048   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8358   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9668    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3506    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5881    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4692    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7762    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4662    8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7299    9.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    7.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    4.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2902    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1068    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9503    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7546    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3922    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3822    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7344    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0968    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8770    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0511    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2985    3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3718    4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1976    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4726    2.3133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6012   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4701   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5581   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8651   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9961   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    9.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    7.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    4.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4588    3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321    4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    2.3133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  6  0  0  0
  5 13  1  6  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 30  1  0  0  0  0
 31 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 31  1  0  0  0  0
 39 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 48 53  1  6  0  0  0
 46 54  1  6  0  0  0
 43 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 43  1  0  0  0  0
 55 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 56 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 65  1  0  0  0  0
 57 71  1  0  0  0  0
 58 72  1  0  0  0  0
 71 73  2  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 71  1  0  0  0  0
 72 78  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 72  1  0  0  0  0
 80 83  1  0  0  0  0
M  END
>  <Mol_ID> (394)
1203

>  <Formula> (394)
C66H68CaF2N4O10

>  <MolWeight> (394)
1155.3417264

>  <Cat> (394)
S2077

>  <Name> (394)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (394)
N/A

>  <Target> (394)
HMG-CoA Reductase

>  <Form> (394)
Calcium 

>  <CAS> (394)
134523-03-8

>  <URL> (394)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Gabexate mesylate.cdx
csChFnd80/08032010512D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (395)
1213

>  <Formula> (395)
C17H27N3O7S

>  <MolWeight> (395)
417.47718

>  <Cat> (395)
S2101

>  <Name> (395)
Gabexate mesylate

>  <Synonyms> (395)
N/A

>  <Target> (395)
Proteasome

>  <Form> (395)
Mesylate

>  <CAS> (395)
56974-61-9

>  <URL> (395)
http://www.selleckchem.com/products/gabexate-mesylate.html

$$$$
Clevudine.cdx
csChFnd80/08032010512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  6  0  0  0
 13 16  1  1  0  0  0
 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (396)
1231

>  <Formula> (396)
C10H13FN2O5

>  <MolWeight> (396)
260.2190232

>  <Cat> (396)
S3001

>  <Name> (396)
Clevudine (Levovir)

>  <Synonyms> (396)
N/A

>  <Target> (396)
Others

>  <Form> (396)
Free Base

>  <CAS> (396)
163252-36-6

>  <URL> (396)
http://www.selleckchem.com/products/clevudine-levovir.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/08032010512D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (397)
1237

>  <Formula> (397)
C25H35N3O6S

>  <MolWeight> (397)
505.6269

>  <Cat> (397)
S1639

>  <Name> (397)
Amprenavir (Agenerase)

>  <Synonyms> (397)
Agenerase

>  <Target> (397)
HIV Protease

>  <Form> (397)
Free Base

>  <CAS> (397)
161814-49-9

>  <URL> (397)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/08032010512D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    4.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4859    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3088    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0230    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    5.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6606    6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    7.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460    8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1804    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928    4.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6052    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  1  9  1  1  0  0  0
  2 10  1  1  0  0  0
  3 11  1  1  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  6  0  0  0
 19 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 38 41  1  0  0  0  0
 34 42  2  0  0  0  0
 34 43  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (398)
1238

>  <Formula> (398)
C29H43N3O8S

>  <MolWeight> (398)
593.73202

>  <Cat> (398)
S1620

>  <Name> (398)
Darunavir Ethanolate (Prezista)

>  <Synonyms> (398)
Prezista, TMC114

>  <Target> (398)
HIV Protease

>  <Form> (398)
Ethanolate

>  <CAS> (398)
635728-49-3

>  <URL> (398)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  1 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (399)
1240

>  <Formula> (399)
C18H14N4O5S

>  <MolWeight> (399)
398.39256

>  <Cat> (399)
S1576

>  <Name> (399)
Sulfasalazine (Azulfidine)

>  <Synonyms> (399)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (399)
COX,NF-¦ÊB

>  <Form> (399)
Free Base

>  <CAS> (399)
599-79-1

>  <URL> (399)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
BAY 11-7082.cdx
csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.1952    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    1.4193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    2.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7163    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1145    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131    2.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (400)
1242

>  <Formula> (400)
C10H9NO2S

>  <MolWeight> (400)
207.24896

>  <Cat> (400)
S2913

>  <Name> (400)
BAY 11-7082 (BAY 11-7821)

>  <Synonyms> (400)
N/A

>  <Target> (400)
I¦ÊB/IKK

>  <Form> (400)
Free Base

>  <CAS> (400)
19542-67-7

>  <URL> (400)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/08032010512D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.9674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.2326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (401)
1245

>  <Formula> (401)
C16H19BrN2OS

>  <MolWeight> (401)
367.30386

>  <Cat> (401)
S2929

>  <Name> (401)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (401)
N/A

>  <Target> (401)
p53

>  <Form> (401)
HBr

>  <CAS> (401)
63208-82-2

>  <URL> (401)
http://www.selleckchem.com/products/pifithrin-alpha.html

$$$$
Cathepsin Inhibitor 1.cdx
csChFnd80/08032010512D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.5967    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    5.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    2.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9196    3.6765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6196    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9196    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0196    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5196    1.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6196    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0196    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8196    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1196    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8196    7.3138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 19 20  3  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 15 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 24 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
 14  8  1  1  0  0  0
M  END
>  <Mol_ID> (402)
1249

>  <Formula> (402)
C20H24ClN5O2

>  <MolWeight> (402)
401.88986

>  <Cat> (402)
S2847

>  <Name> (402)
Cathepsin Inhibitor 1

>  <Synonyms> (402)
N/A

>  <Target> (402)
Cysteine Protease

>  <Form> (402)
Free Base

>  <CAS> (402)
225120-65-0

>  <URL> (402)
http://www.selleckchem.com/products/cathepsin-Inhibitor-1.html

$$$$
OSI-906.cdx
csChFnd80/08032010512D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3092    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    6.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    6.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    4.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    6.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    5.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    4.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    4.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    7.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    7.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    5.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    9.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    3.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7107    2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5194    1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 27 20  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  6  0  0  0
M  END
>  <Mol_ID> (403)
1255

>  <Formula> (403)
C26H23N5O

>  <MolWeight> (403)
421.49372

>  <Cat> (403)
S1091

>  <Name> (403)
OSI-906 (Linsitinib)

>  <Synonyms> (403)
N/A

>  <Target> (403)
IGF-1R

>  <Form> (403)
Free Base

>  <CAS> (403)
867160-71-2

>  <URL> (403)
http://www.selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/08032010512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8045    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2045    1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6371    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5045    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0404    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    5.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6241    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165    5.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0547    6.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (404)
1256

>  <Formula> (404)
C9H14N4O5

>  <MolWeight> (404)
258.23126

>  <Cat> (404)
S1802

>  <Name> (404)
AICAR (Acadesine)

>  <Synonyms> (404)
AICAR, AICA-riboside

>  <Target> (404)
AMPK

>  <Form> (404)
Free Base

>  <CAS> (404)
2627-69-2

>  <URL> (404)
http://www.selleckchem.com/products/Acadesine.html

$$$$
PF-04708671.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.7302   10.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    8.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    2.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    4.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    6.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    7.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    6.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    8.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   10.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    9.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    9.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8703   10.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549   12.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677   12.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703   10.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6703   10.8589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703   12.2670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703    9.4670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  3 20  1  0  0  0  0
 19  1  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18  2  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (405)
1260

>  <Formula> (405)
C19H21F3N6

>  <MolWeight> (405)
390.4054496

>  <Cat> (405)
S2163

>  <Name> (405)
PF-4708671

>  <Synonyms> (405)
PF-04708671

>  <Target> (405)
S6 Kinase

>  <Form> (405)
Free Base

>  <CAS> (405)
1255517-76-0

>  <URL> (405)
http://www.selleckchem.com/products/pf-4708671.html

$$$$
PF-04171426.cdx
csChFnd80/08032010512D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.9975    1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    2.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1636    2.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3563    0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7532    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4576    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    5.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    1.1469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6685    1.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4512    3.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100    6.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100    8.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    5.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    8.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4256    6.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4256    8.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7  8  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (406)
1262

>  <Formula> (406)
C15H24N4O4

>  <MolWeight> (406)
324.37546

>  <Cat> (406)
S2224

>  <Name> (406)
UK 383367

>  <Synonyms> (406)
UK-383367

>  <Target> (406)
Procollagen C Proteinase

>  <Form> (406)
Free Base

>  <CAS> (406)
348622-88-8

>  <URL> (406)
http://www.selleckchem.com/products/uk-383367.html

$$$$
PF-06405761.cdx
csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.7386    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9437    1.5968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9347    4.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0438    2.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6340    5.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400    1.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.8004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    3.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    4.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    4.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (407)
1264

>  <Formula> (407)
C16H17N3O4S

>  <MolWeight> (407)
347.38888

>  <Cat> (407)
S1216

>  <Name> (407)
PFI-1(PF-6405761) 

>  <Synonyms> (407)
PF-06405761

>  <Target> (407)
Epigenetic Reader Domain

>  <Form> (407)
Free Base

>  <CAS> (407)
1403764-72-6

>  <URL> (407)
http://www.selleckchem.com/products/pfl-1.html

$$$$
methazolamide.cdx
csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9448    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.9534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    1.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.3272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    3.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    2.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (408)
1280

>  <Formula> (408)
C5H8N4O3S2

>  <MolWeight> (408)
236.27202

>  <Cat> (408)
S4039

>  <Name> (408)
Methazolamide

>  <Synonyms> (408)
N/A

>  <Target> (408)
Carbonic Anhydrase

>  <Form> (408)
Free Base

>  <CAS> (408)
554-57-4

>  <URL> (408)
http://www.selleckchem.com/products/methazolamide.html

$$$$
QNZ.cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (409)
1281

>  <Formula> (409)
C22H20N4O

>  <MolWeight> (409)
356.4204

>  <Cat> (409)
S4902

>  <Name> (409)
QNZ (EVP4593)

>  <Synonyms> (409)
N/A

>  <Target> (409)
NF-¦ÊB

>  <Form> (409)
Free Base

>  <CAS> (409)
545380-34-5

>  <URL> (409)
http://www.selleckchem.com/products/qnz-evp4593.html

$$$$
SC-514.cdx
csChFnd80/08032010512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.6891    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    3.0050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572    1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.8787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    3.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (410)
1282

>  <Formula> (410)
C9H8N2OS2

>  <MolWeight> (410)
224.30262

>  <Cat> (410)
S4907

>  <Name> (410)
SC-514 

>  <Synonyms> (410)
N/A

>  <Target> (410)
I¦ÊB/IKK

>  <Form> (410)
Free Base

>  <CAS> (410)
354812-17-2

>  <URL> (410)
http://www.selleckchem.com/products/sc-514.html

$$$$
SN-38.cdx
csChFnd80/08032010512D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0313    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587    4.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    3.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892    5.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    5.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3198    2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    8.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458    3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4161    6.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8802    1.4404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4234    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    8.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5467    3.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    0.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  6  0  0  0
 17 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (411)
1283

>  <Formula> (411)
C22H20N2O5

>  <MolWeight> (411)
392.4046

>  <Cat> (411)
S4908

>  <Name> (411)
SN-38

>  <Synonyms> (411)
N/A

>  <Target> (411)
Topoisomerase

>  <Form> (411)
Free Base

>  <CAS> (411)
86639-52-3

>  <URL> (411)
http://www.selleckchem.com/products/sn-38.html

$$$$
JZL184.cdx
csChFnd80/08032010512D

 38 43  0  0  0  0  0  0  0  0999 V2000
    7.2762    6.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    5.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911    4.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    3.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    7.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    8.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    8.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    0.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8490    1.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9960    0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7174    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7801    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795    2.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3792    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6795    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3789    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7789    3.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    1.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    3.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    7.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    8.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    7.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    6.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7589    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4589    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 15 17  2  0  0  0  0
 10 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  2  0  0  0  0
 24 26  2  0  0  0  0
 10 27  1  0  0  0  0
  4 10  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 33 36  1  0  0  0  0
  9 30  1  0  0  0  0
M  END
>  <Mol_ID> (412)
1284

>  <Formula> (412)
C27H24N2O9

>  <MolWeight> (412)
520.48746

>  <Cat> (412)
S4904

>  <Name> (412)
JZL184

>  <Synonyms> (412)
N/A

>  <Target> (412)
Lipase

>  <Form> (412)
Free Base

>  <CAS> (412)
1101854-58-3

>  <URL> (412)
http://www.selleckchem.com/products/jzl184.html

$$$$
Vitamin D2.cdx
csChFnd80/08032010512D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8446    8.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8446    7.0170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1726    8.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6352    9.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    6.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    6.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949    7.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047   10.1763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    8.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    4.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    7.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9739   10.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   11.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9639    9.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3162    9.8404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6430    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3061    8.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6785   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9438    7.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6584    9.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897    5.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    9.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  6  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  6  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (413)
1300

>  <Formula> (413)
C28H44O

>  <MolWeight> (413)
396.64836

>  <Cat> (413)
S4035

>  <Name> (413)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (413)
N/A

>  <Target> (413)
DNA/RNA Synthesis

>  <Form> (413)
Free Base

>  <CAS> (413)
50-14-6

>  <URL> (413)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/08032010512D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (414)
1305

>  <Formula> (414)
C7H6NNaO3

>  <MolWeight> (414)
175.11721

>  <Cat> (414)
S4073

>  <Name> (414)
Sodium 4-Aminosalicylate

>  <Synonyms> (414)
N/A

>  <Target> (414)
NF-¦ÊB

>  <Form> (414)
Sodium Salt

>  <CAS> (414)
133-10-8

>  <URL> (414)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

$$$$
Sodium nitrite.cdx
csChFnd80/08032010512D

  4  2  0  0  0  0  0  0  0  0999 V2000
    2.2103    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5979    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <Mol_ID> (415)
1315

>  <Formula> (415)
NNaO2

>  <MolWeight> (415)
68.99527

>  <Cat> (415)
S4074

>  <Name> (415)
Sodium Nitrite

>  <Synonyms> (415)
N/A

>  <Target> (415)
Others

>  <Form> (415)
Sodium Salt

>  <CAS> (415)
7632-00-0

>  <URL> (415)
http://www.selleckchem.com/products/sodium-nitrite.html

$$$$
Pirarubicin.cdx
csChFnd80/08032010512D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   12.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
 26 41  1  0  0  0  0
 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
 27 44  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (416)
1316

>  <Formula> (416)
C32H37NO12

>  <MolWeight> (416)
627.63568

>  <Cat> (416)
S1393

>  <Name> (416)
Pirarubicin

>  <Synonyms> (416)
N/A

>  <Target> (416)
Topoisomerase

>  <Form> (416)
Free Base

>  <CAS> (416)
72496-41-4

>  <URL> (416)
http://www.selleckchem.com/products/Pirarubicin.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/08032010512D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (417)
1321

>  <Formula> (417)
C8H9N2NaO3S

>  <MolWeight> (417)
236.22343

>  <Cat> (417)
S4081

>  <Name> (417)
Sulfacetamide Sodium

>  <Synonyms> (417)
N/A

>  <Target> (417)
Autophagy

>  <Form> (417)
Sodium Salt

>  <CAS> (417)
127-56-0

>  <URL> (417)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

$$$$
Deoxyarbutin.cdx
csChFnd80/08032010512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (418)
1329

>  <Formula> (418)
C11H14O3

>  <MolWeight> (418)
194.22706

>  <Cat> (418)
S4132

>  <Name> (418)
Deoxyarbutin

>  <Synonyms> (418)
D-arbutin

>  <Target> (418)
Tyrosinase

>  <Form> (418)
Free Base

>  <CAS> (418)
53936-56-4

>  <URL> (418)
https://www.selleckchem.com/products/deoxyarbutin.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/08032010512D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (419)
1330

>  <Formula> (419)
C5H11Cl2N3

>  <MolWeight> (419)
184.06694

>  <Cat> (419)
S4118

>  <Name> (419)
Histamine 2HCl

>  <Synonyms> (419)
N/A

>  <Target> (419)
Histamine Receptor

>  <Form> (419)
Dihydrochloride

>  <CAS> (419)
56-92-8

>  <URL> (419)
https://www.selleckchem.com/products/histamine-2hcl.html

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/08032010512D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (420)
1332

>  <Formula> (420)
C18H28FN3O8S

>  <MolWeight> (420)
465.4936232

>  <Cat> (420)
S4119

>  <Name> (420)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (420)
N/A

>  <Target> (420)
Topoisomerase

>  <Form> (420)
Mesylate

>  <CAS> (420)
149676-40-4

>  <URL> (420)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/08032010512D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (421)
1333

>  <Formula> (421)
C10H11NaO2

>  <MolWeight> (421)
186.18291

>  <Cat> (421)
S4125

>  <Name> (421)
Sodium Phenylbutyrate

>  <Synonyms> (421)
N/A

>  <Target> (421)
HDAC

>  <Form> (421)
Sodium Salt

>  <CAS> (421)
1716-12-7

>  <URL> (421)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Troxipide.cdx
csChFnd80/08032010512D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8268    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    7.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    7.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    6.3048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8268    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (422)
1338

>  <Formula> (422)
C15H22N2O4

>  <MolWeight> (422)
294.34618

>  <Cat> (422)
S4128

>  <Name> (422)
Troxipide

>  <Synonyms> (422)
N/A

>  <Target> (422)
Others

>  <Form> (422)
Free Base

>  <CAS> (422)
30751-05-4

>  <URL> (422)
https://www.selleckchem.com/products/troxipide.html

$$$$
nifuroxazide.cdx
csChFnd80/08032010512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.3875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (423)
1368

>  <Formula> (423)
C12H9N3O5

>  <MolWeight> (423)
275.21696

>  <Cat> (423)
S4182

>  <Name> (423)
Nifuroxazide

>  <Synonyms> (423)
N/A

>  <Target> (423)
STAT

>  <Form> (423)
Free Base

>  <CAS> (423)
965-52-6

>  <URL> (423)
http://www.selleckchem.com/products/nifuroxazide.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/08032010512D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (424)
1379

>  <Formula> (424)
C16H19N3O4S

>  <MolWeight> (424)
349.40476

>  <Cat> (424)
S2693

>  <Name> (424)
Resminostat (RAS2410)

>  <Synonyms> (424)
4SC-201, BYK408740

>  <Target> (424)
HDAC

>  <Form> (424)
Free Base

>  <CAS> (424)
864814-88-0

>  <URL> (424)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Aminothiazole.cdx
csChFnd80/08032010512D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (425)
1380

>  <Formula> (425)
C3H4N2S

>  <MolWeight> (425)
100.14226

>  <Cat> (425)
S4198

>  <Name> (425)
Aminothiazole

>  <Synonyms> (425)
N/A

>  <Target> (425)
Antifection

>  <Form> (425)
Free Base

>  <CAS> (425)
96-50-4

>  <URL> (425)
http://www.selleckchem.com/products/aminothiazole.html

$$$$
Bergapten.cdx
csChFnd80/08032010512D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (426)
1383

>  <Formula> (426)
C12H8O4

>  <MolWeight> (426)
216.18952

>  <Cat> (426)
S4239

>  <Name> (426)
Bergapten

>  <Synonyms> (426)
N/A

>  <Target> (426)
DNA/RNA Synthesis

>  <Form> (426)
Free Base

>  <CAS> (426)
484-20-8

>  <URL> (426)
http://www.selleckchem.com/products/bergapten.html

$$$$
Cepharanthine.cdx
csChFnd80/08032010512D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2702    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    6.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4784    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  1  0  0  0
  7 13  1  6  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 33 39  1  1  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 35  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 43  1  0  0  0  0
 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (427)
1385

>  <Formula> (427)
C37H38N2O6

>  <MolWeight> (427)
606.70742

>  <Cat> (427)
S4238

>  <Name> (427)
Cepharanthine

>  <Synonyms> (427)
N/A

>  <Target> (427)
TNF-alpha

>  <Form> (427)
Free Base

>  <CAS> (427)
481-49-2

>  <URL> (427)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
b-AP15.cdx
csChFnd80/08032010512D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
 16 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 21 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (428)
1399

>  <Formula> (428)
C22H17N3O6

>  <MolWeight> (428)
419.38688

>  <Cat> (428)
S4920

>  <Name> (428)
b-AP15

>  <Synonyms> (428)
N/A

>  <Target> (428)
DUB

>  <Form> (428)
Free Base

>  <CAS> (428)
1009817-63-3

>  <URL> (428)
http://www.selleckchem.com/products/b-ap15.html

$$$$
lomerizine hydrochloride.cdx
csChFnd80/08032010512D

 36 37  0  0  0  0  0  0  0  0999 V2000
   11.8626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   22.4270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (429)
1412

>  <Formula> (429)
C27H32Cl2F2N2O3

>  <MolWeight> (429)
541.4573864

>  <Cat> (429)
S4084

>  <Name> (429)
Lomerizine 2HCl

>  <Synonyms> (429)
N/A

>  <Target> (429)
Calcium Channel

>  <Form> (429)
Dihydrochloride

>  <CAS> (429)
101477-54-7, 101477-55-8(free base)

>  <URL> (429)
http://www.selleckchem.com/products/lomerizine-hcl.html

$$$$
MDBN.cdx
csChFnd80/08032010512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (430)
1414

>  <Formula> (430)
C9H7NO4

>  <MolWeight> (430)
193.15618

>  <Cat> (430)
S4921

>  <Name> (430)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (430)
N/A

>  <Target> (430)
Tyrosinase,p97,Syk,Src

>  <Form> (430)
Free Base

>  <CAS> (430)
1485-00-3

>  <URL> (430)
http://www.selleckchem.com/products/mdbn.html

$$$$
Cysteamine HCl.cdx
csChFnd80/08032010512D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (431)
1429

>  <Formula> (431)
C2H8ClNS

>  <MolWeight> (431)
113.60962

>  <Cat> (431)
S4206

>  <Name> (431)
Cysteamine HCl

>  <Synonyms> (431)
N/A

>  <Target> (431)
Others

>  <Form> (431)
Hydrochloride

>  <CAS> (431)
156-57-0

>  <URL> (431)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
fidaxomicin.cdx
csChFnd80/08032010512D

 74 77  0  0  0  0  0  0  0  0999 V2000
    7.2536   16.0806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   14.6806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   16.7806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   16.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158   16.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531   16.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   16.7806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1613   13.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   18.1757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324   18.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489   18.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531   17.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   17.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   17.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   18.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   18.8733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578   20.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   20.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   20.2733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329   18.8733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453   18.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578   21.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   21.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   20.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   17.4733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   16.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   18.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885   15.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9013   15.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5389   14.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   20.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   20.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   18.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   22.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7364    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7364    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9489    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1613    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1613    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 18 22  1  0  0  0  0
 18 25  1  6  0  0  0
  5 26  1  0  0  0  0
  9 27  1  0  0  0  0
  6 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 31 35  1  0  0  0  0
 36 31  1  0  0  0  0
 32 37  1  6  0  0  0
 29 38  1  6  0  0  0
 34 39  1  1  0  0  0
 33 40  1  1  0  0  0
  4 41  1  1  0  0  0
  3 42  1  0  0  0  0
  1 43  1  6  0  0  0
 43 44  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 50  1  0  0  0  0
 54 56  1  6  0  0  0
 52 57  1  6  0  0  0
 51 58  1  6  0  0  0
 58 59  1  0  0  0  0
 53 60  1  1  0  0  0
 50 21  1  6  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 63  1  0  0  0  0
 64 69  1  0  0  0  0
 69 70  1  0  0  0  0
 68 71  1  0  0  0  0
 67 72  1  0  0  0  0
 66 73  1  0  0  0  0
 65 74  1  0  0  0  0
M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (432)
1432

>  <Formula> (432)
C52H74Cl2O18

>  <MolWeight> (432)
1058.03916

>  <Cat> (432)
S4227

>  <Name> (432)
Fidaxomicin

>  <Synonyms> (432)
N/A

>  <Target> (432)
DNA/RNA Synthes

>  <Form> (432)
Free Base

>  <CAS> (432)
873857-62-6

>  <URL> (432)
http://www.selleckchem.com/products/fidaxomicin.html

$$$$
S4246.cdx
csChFnd80/08032010512D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (433)
1450

>  <Formula> (433)
C9H12ClNR

>  <MolWeight> (433)
169.65128

>  <Cat> (433)
S4246

>  <Name> (433)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (433)
N/A

>  <Target> (433)
MAO

>  <Form> (433)
Hydrochloride

>  <CAS> (433)
4548-34-9

>  <URL> (433)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Mechlorethamine HCl.cdx
csChFnd80/08032010512D

  9  7  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    0.5795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (434)
1453

>  <Formula> (434)
C5H12Cl3N

>  <MolWeight> (434)
192.51448

>  <Cat> (434)
S4252

>  <Name> (434)
Mechlorethamine HCl

>  <Synonyms> (434)
N/A

>  <Target> (434)
DNA/RNA Synthesis

>  <Form> (434)
Hydrochloride

>  <CAS> (434)
55-86-7

>  <URL> (434)
http://www.selleckchem.com/products/mechlorethamine-hcl.html

$$$$
Daidzin.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 10 25  2  0  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 16 28  1  1  0  0  0
 14 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (435)
1459

>  <Formula> (435)
C21H20O9

>  <MolWeight> (435)
416.3781

>  <Cat> (435)
S2289

>  <Name> (435)
Daidzin

>  <Synonyms> (435)
N/A

>  <Target> (435)
Others

>  <Form> (435)
Free Base

>  <CAS> (435)
552-66-9

>  <URL> (435)
http://www.selleckchem.com/products/Daidzin.html

$$$$
VX-745.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (436)
1462

>  <Formula> (436)
C19H9Cl2F2N3OS

>  <MolWeight> (436)
436.2620664

>  <Cat> (436)
S1458

>  <Name> (436)
VX-745

>  <Synonyms> (436)
N/A

>  <Target> (436)
p38 MAPK 

>  <Form> (436)
Free Base

>  <CAS> (436)
209410-46-8

>  <URL> (436)
http://www.selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8425    1.2140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3420    2.4815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4421    3.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    2.6157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9912    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    3.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908    4.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625    3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6135    4.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4153    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991    6.8437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    6.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877    5.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7836    5.4535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3532    4.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5468    3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1044    1.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5983    6.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    0.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
  5  8  1  1  0  0  0
  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (437)
1463

>  <Formula> (437)
C13H16N6O4

>  <MolWeight> (437)
320.30394

>  <Cat> (437)
S1117

>  <Name> (437)
Triciribine

>  <Synonyms> (437)
N/A

>  <Target> (437)
Akt

>  <Form> (437)
Free Base

>  <CAS> (437)
35943-35-2

>  <URL> (437)
http://www.selleckchem.com/products/Triciribine.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (438)
1465

>  <Formula> (438)
C8H7NO2S

>  <MolWeight> (438)
181.21168

>  <Cat> (438)
S2930

>  <Name> (438)
Pifithrin-¦Ì

>  <Synonyms> (438)
NSC 303580, PFT¦Ì

>  <Target> (438)
p53

>  <Form> (438)
Free Base

>  <CAS> (438)
64984-31-2

>  <URL> (438)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
Nisoldipine.cdx
csChFnd80/08032010512D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.5078    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4354    3.2273    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.4354    4.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6478    2.5273    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9204    6.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 20 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (439)
1473

>  <Formula> (439)
C20H24N2O6

>  <MolWeight> (439)
388.41436

>  <Cat> (439)
S1748

>  <Name> (439)
Nisoldipine

>  <Synonyms> (439)
Zadipina

>  <Target> (439)
Calcium Channel

>  <Form> (439)
Free Base

>  <CAS> (439)
63675-72-9

>  <URL> (439)
http://www.selleckchem.com/products/Nisoldipine(Sular).html

$$$$
Rifampin.cdx
csChFnd80/08032010512D

 59 63  0  0  0  0  0  0  0  0999 V2000
    7.2620    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1521    6.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827    7.8085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1904    7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5303    1.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7406    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7406    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4273    3.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9488    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1571    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1571    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9446    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3087    9.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2568    8.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5303    0.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727    6.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965    3.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5841    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1017    5.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 14  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 12  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  2  0  0  0  0
  6 34  1  0  0  0  0
  3 35  1  0  0  0  0
  7 36  1  0  0  0  0
  1 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 42 45  1  0  0  0  0
 27 46  1  1  0  0  0
 21 47  1  1  0  0  0
 20 48  1  6  0  0  0
 22 49  1  6  0  0  0
 25 50  1  6  0  0  0
 26 51  1  6  0  0  0
 28 55  1  6  0  0  0
 55 56  1  0  0  0  0
 16 57  1  0  0  0  0
 15 58  2  0  0  0  0
  8 59  1  0  0  0  0
 51 53  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (440)
1476

>  <Formula> (440)
C43H58N4O12

>  <MolWeight> (440)
822.94022

>  <Cat> (440)
S1764

>  <Name> (440)
Rifampin

>  <Synonyms> (440)
Rifampicin

>  <Target> (440)
DNA/RNA Synthesis

>  <Form> (440)
Free Base

>  <CAS> (440)
13292-46-1

>  <URL> (440)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/08032010512D

 63 68  0  0  0  0  0  0  0  0999 V2000
    9.4777    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3275    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3275    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3679    6.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7984    7.8085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4061    7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9068    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3254    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7460    1.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9564    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9564    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6431    3.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1646    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1646    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3728    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3728    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1604    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9479    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7355    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5245    9.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4726    8.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    9.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5810    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7460    0.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1646    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3728    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5884    6.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0123    3.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0123    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7998    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5810    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7893    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3174    5.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 14  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 12  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  2  0  0  0  0
  6 34  1  0  0  0  0
  3 35  1  0  0  0  0
  7 36  1  0  0  0  0
  1 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 45  1  0  0  0  0
 27 50  1  1  0  0  0
 21 51  1  1  0  0  0
 20 52  1  6  0  0  0
 22 53  1  6  0  0  0
 25 54  1  6  0  0  0
 26 55  1  6  0  0  0
 28 59  1  6  0  0  0
 59 60  1  0  0  0  0
 16 61  1  0  0  0  0
 15 62  2  0  0  0  0
  8 63  1  0  0  0  0
 55 57  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (441)
1477

>  <Formula> (441)
C47H64N4O12

>  <MolWeight> (441)
877.03066

>  <Cat> (441)
S1760

>  <Name> (441)
Rifapentine

>  <Synonyms> (441)
Cyclopentylrifampicin

>  <Target> (441)
DNA/RNA Synthesis

>  <Form> (441)
Free Base

>  <CAS> (441)
61379-65-5

>  <URL> (441)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/08032010512D

 36 38  0  0  0  0  0  0  0  0999 V2000
   10.9195    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2263    3.3978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6202    3.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1749    4.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1238    5.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6341    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    4.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    5.0373    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.1025    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6939    3.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    4.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547    6.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    2.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639    2.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648    5.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5171    5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5071    6.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1447    7.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924    7.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1347    8.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202    1.8674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    6.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  6  0  0  0
  4 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  2  0  0  0  0
  3 34  1  1  0  0  0
  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (442)
1486

>  <Formula> (442)
C22H29FN3O9P

>  <MolWeight> (442)
529.4525242

>  <Cat> (442)
S2794

>  <Name> (442)
Sofosbuvir(PSI-7977)

>  <Synonyms> (442)
N/A

>  <Target> (442)
DNA/RNA Synthesis

>  <Form> (442)
Free Base

>  <CAS> (442)
1190307-88-0

>  <URL> (442)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/08032010512D

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.1097    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1097    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4411    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    3.9253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7782    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    6.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    6.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    7.4229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4411    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    9.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    8.1205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6847    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    3.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5260    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7343    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7343    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9425    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9425    1.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1549    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3674    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3674    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1549    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5260    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5260    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1012    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1012    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 21  1  0  0  0  0
 12 11  1  6  0  0  0
  5  9  1  1  0  0  0
  1 24  1  1  0  0  0
  2 25  1  1  0  0  0
  4 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 33 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 43  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
>  <Mol_ID> (443)
1494

>  <Formula> (443)
C36H53N7O6

>  <MolWeight> (443)
679.84932

>  <Cat> (443)
S1538

>  <Name> (443)
Telaprevir (VX-950)

>  <Synonyms> (443)
LY-570310, MP-424

>  <Target> (443)
HCV Protease

>  <Form> (443)
Free Base

>  <CAS> (443)
402957-28-2

>  <URL> (443)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/08032010512D

 74 76  0  0  0  0  0  0  0  0999 V2000
    0.0000   13.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497   11.8344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   13.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.1344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   11.8344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746   13.2344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   13.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.1344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995   11.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   13.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   13.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   13.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   15.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   11.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   15.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   15.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   15.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   15.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.7392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9227    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9227    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3475    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3475    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1351    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7724    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7724    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9806    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1889    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9806    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9806    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5600    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3517    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227    1.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    1.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9052   13.7011    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7593   10.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0976    7.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8894    8.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6811    7.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8851    3.9347    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 23  2  0  0  0  0
 10 24  2  0  0  0  0
 14 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  1  0  0  0
 11 28  1  1  0  0  0
 15 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  8 32  1  1  0  0  0
 12 33  1  1  0  0  0
 13 34  1  1  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 43  2  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 47  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 50 56  1  0  0  0  0
 52 57  2  0  0  0  0
 44 58  2  0  0  0  0
 48 59  1  0  0  0  0
 40 60  1  0  0  0  0
 41 61  1  1  0  0  0
 45 62  1  1  0  0  0
 49 63  1  1  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 42 66  1  1  0  0  0
 46 67  1  1  0  0  0
 47 68  1  1  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
>  <Mol_ID> (444)
1496

>  <Formula> (444)
C46H58Cl2N4O18

>  <MolWeight> (444)
1025.87472

>  <Cat> (444)
S4163

>  <Name> (444)
Doxycycline hyclate

>  <Synonyms> (444)
N/A

>  <Target> (444)
MMP

>  <Form> (444)
hyclate

>  <CAS> (444)
24390-14-5

>  <URL> (444)
http://www.selleckchem.com/products/doxycycline-hyclate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/08032010512D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8528    1.3085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (445)
1499

>  <Formula> (445)
C25H35ClN4O2S

>  <MolWeight> (445)
491.089

>  <Cat> (445)
S4900

>  <Name> (445)
Tenovin-6

>  <Synonyms> (445)
N/A

>  <Target> (445)
p53,Sirtuin

>  <Form> (445)
Free Base

>  <CAS> (445)
1011557-82-6

>  <URL> (445)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/08032010512D

 68 75  0  0  0  0  0  0  0  0999 V2000
    5.3471    4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    5.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    6.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    3.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    2.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    3.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4498    5.1217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4397    6.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8041    7.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    7.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024    5.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8378    6.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6003    7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9647    8.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5666    8.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002    4.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3038    3.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9365    1.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5842    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    2.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9414    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525    1.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5162    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5525    4.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7649    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7649    2.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9731    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8021    4.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1901    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801    6.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    6.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7330    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    6.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    4.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    7.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   11.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043   10.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167    9.9100    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0752    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    7.2901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5167    8.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167    9.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167    8.6976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0167    9.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    9.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6590   10.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    6.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8906    8.8479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1030    9.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5383    8.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2529    7.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1906   10.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 24  1  1  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  1  0  0  0
 20 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 12 34  1  6  0  0  0
 16 35  1  6  0  0  0
 35 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 38 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 38  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 37 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 55  1  0  0  0  0
 53 57  1  0  0  0  0
 55 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 55 63  1  6  0  0  0
 64 65  2  0  0  0  0
 64 66  2  0  0  0  0
 64 67  1  0  0  0  0
 64 68  1  0  0  0  0
M  END
>  <Mol_ID> (446)
1502

>  <Formula> (446)
C46H58N4O14S

>  <MolWeight> (446)
923.03612

>  <Cat> (446)
S1241

>  <Name> (446)
Vincristine Sulfate

>  <Synonyms> (446)
Leurocristine

>  <Target> (446)
Microtubule Associ

>  <Form> (446)
Free Base

>  <CAS> (446)
2068-78-2

>  <URL> (446)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/08032010512D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0462    7.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    8.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711    7.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    9.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    7.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
 25 36  2  0  0  0  0
 24 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 24  1  0  0  0  0
 11 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (447)
1507

>  <Formula> (447)
C33H49N3O7S2

>  <MolWeight> (447)
663.88806

>  <Cat> (447)
S4282

>  <Name> (447)
Nelfinavir Mesylate

>  <Synonyms> (447)
N/A

>  <Target> (447)
HIV Protease

>  <Form> (447)
Mesylate

>  <CAS> (447)
159989-65-8

>  <URL> (447)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Chloroambucil.cdx
csChFnd80/08032010512D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (448)
1513

>  <Formula> (448)
C14H19Cl2NO2

>  <MolWeight> (448)
304.21216

>  <Cat> (448)
S4288

>  <Name> (448)
Chloroambucil

>  <Synonyms> (448)
Chlorambucil

>  <Target> (448)
DNA/RNA Synthesis

>  <Form> (448)
Free Base

>  <CAS> (448)
305-03-3

>  <URL> (448)
http://www.selleckchem.com/products/chloroambucil.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/08032010512D

 18 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    4.9980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (449)
1521

>  <Formula> (449)
C13H22ClN3O

>  <MolWeight> (449)
271.78628

>  <Cat> (449)
S4294

>  <Name> (449)
Procainamide HCl

>  <Synonyms> (449)
N/A

>  <Target> (449)
Sodium Channel

>  <Form> (449)
Hydrochloride

>  <CAS> (449)
614-39-1

>  <URL> (449)
http://www.selleckchem.com/products/procainamide-hcl.html

$$$$
Daptomycin.cdx
csChFnd80/08032010512D

115118  0  0  0  0  0  0  0  0999 V2000
   24.1081   12.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1081   10.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5414   12.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3248   13.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9748   10.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9748   12.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7581   13.0756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.4081   10.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4081   12.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.1914   13.0756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8414   12.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6247   13.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3248   14.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6247   14.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7581   14.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5457   15.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5457   16.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3332   17.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4147    9.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5367    8.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0991   10.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775   10.5341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0033   11.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775   12.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.6101   14.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4033   11.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775    9.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.1775    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3942    7.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3942    8.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9651    8.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7526    9.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5402    8.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8747   10.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6066    9.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9651    4.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7526    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5360    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3235    4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1111    4.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.8987    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    4.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4738    4.9122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.3899    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7526    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5360    7.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5360    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1111    2.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.3235    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8987    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3235    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5360    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1111    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8987    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4738    6.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    7.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    7.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    8.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0447    9.1244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4738    9.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447   10.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8811   11.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    8.4244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    9.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    8.4244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6198   10.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    9.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    8.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    8.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    8.4293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    9.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    7.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    6.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    7.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    7.0293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   11.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3311   10.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7913   12.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0485   11.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6144   12.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2095   12.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7753   11.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2694   13.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8953   13.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4611   12.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   11.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0489    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4738    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0489    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2614    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12  9  1  0  0  0  0
  4 13  2  0  0  0  0
 12 14  2  0  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 11  1  0  0  0  0
 24 25  1  6  0  0  0
 23 26  2  0  0  0  0
 22 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
 27 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 35  2  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 45  2  0  0  0  0
 38 46  1  1  0  0  0
 46 47  1  0  0  0  0
 39 48  2  0  0  0  0
 41 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 42 55  2  0  0  0  0
 44 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  1  0  0  0
 60 62  1  0  0  0  0
 62  2  1  0  0  0  0
 62 63  2  0  0  0  0
 60 64  1  6  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 66 68  1  6  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  6  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 66 75  1  0  0  0  0
 75 76  1  0  0  0  0
 69 79  2  0  0  0  0
 72 80  2  0  0  0  0
 73 81  1  1  0  0  0
 70 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  2  0  0  0  0
 74 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 90 86  1  0  0  0  0
 89 91  1  0  0  0  0
 91 92  2  0  0  0  0
 92 93  1  0  0  0  0
 93 94  2  0  0  0  0
 94 90  1  0  0  0  0
 81 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
101102  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
 95105  2  0  0  0  0
 44106  1  1  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
107109  2  0  0  0  0
108110  2  0  0  0  0
110111  1  0  0  0  0
111112  2  0  0  0  0
112113  1  0  0  0  0
113114  2  0  0  0  0
114108  1  0  0  0  0
114115  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 76 77  2  0  0  0  0
 76 78  1  0  0  0  0
M  END
>  <Mol_ID> (450)
1528

>  <Formula> (450)
C72H101N17O26

>  <MolWeight> (450)
1620.67064

>  <Cat> (450)
S1373

>  <Name> (450)
Daptomycin

>  <Synonyms> (450)
LY146032

>  <Target> (450)
Others

>  <Form> (450)
Free Base

>  <CAS> (450)
103060-53-3

>  <URL> (450)
http://www.selleckchem.com/products/Daptomycin.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/08032010512D

 58 61  0  0  0  0  0  0  0  0999 V2000
    2.4165   14.3134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165   12.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   12.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.9134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   14.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   15.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   15.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   10.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.1182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413   10.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6742   10.1182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8825   10.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907   10.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   10.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    8.7182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8782    8.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    6.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    5.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    5.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    4.5207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4576    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3576    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9576    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9576    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    5.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    7.1331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    7.8331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9576    9.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451    9.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    9.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    7.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   12.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    8.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658    5.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    5.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475    1.4307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3576    7.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    6.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    3.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  4  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 12 41  1  6  0  0  0
 15 42  1  6  0  0  0
 14 43  1  6  0  0  0
 19 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 26 47  1  6  0  0  0
 47 48  1  0  0  0  0
 32 49  1  1  0  0  0
 49 50  1  0  0  0  0
 33 51  2  0  0  0  0
 34 52  2  0  0  0  0
 29 53  1  1  0  0  0
 30 54  1  1  0  0  0
 27 55  1  1  0  0  0
 36 56  1  1  0  0  0
 56 41  1  0  0  0  0
 56 57  2  0  0  0  0
 24 58  1  6  0  0  0
M  END
>  <Mol_ID> (451)
1534

>  <Formula> (451)
C44H69NO12

>  <MolWeight> (451)
804.01816

>  <Cat> (451)
S5003

>  <Name> (451)
Tacrolimus (FK506)

>  <Synonyms> (451)
FR900506

>  <Target> (451)
mTOR

>  <Form> (451)
Free Base

>  <CAS> (451)
104987-11-3

>  <URL> (451)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
R-Ruxolitinib.cdx
csChFnd80/08032010512D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (452)
1536

>  <Formula> (452)
C17H18N6

>  <MolWeight> (452)
306.36502

>  <Cat> (452)
S1378

>  <Name> (452)
Ruxolitinib (INCB018424)

>  <Synonyms> (452)
N/A

>  <Target> (452)
JAK

>  <Form> (452)
Free Base

>  <CAS> (452)
941678-49-5

>  <URL> (452)
http://www.selleckchem.com/products/INCB18424.html

$$$$
Temsirolimus.cdx
csChFnd80/08032010512D

 73 76  0  0  0  0  0  0  0  0999 V2000
   10.5798   10.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4144   10.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5035   12.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   13.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1584   10.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   14.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499   15.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   14.7275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8943   13.3173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0710   12.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   12.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   15.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   14.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   15.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   11.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   13.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   15.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   16.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   16.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   17.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8344   10.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9997   10.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   10.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9125    8.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4197    9.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5827    8.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    8.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584    8.8188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9383   10.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    8.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9387    8.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0574   11.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707    6.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383    6.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1538    6.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    6.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    6.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    4.6115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5092    3.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5092    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    2.5042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9471    3.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    5.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967    4.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4146    2.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5735    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8332    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9921    1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2517    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4106    1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3435   12.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3304    8.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4958    7.7416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0759    7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7532    8.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4066    6.3445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5720    5.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4828    4.1715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6481    3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1565    5.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9867    6.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8275    6.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2282    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    4.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4727    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9394    1.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  1 27  1  6  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29  5  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
  2 34  1  6  0  0  0
 28 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 40 46  1  1  0  0  0
 41 47  1  1  0  0  0
 44 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 24 56  1  6  0  0  0
 26 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  1  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 61 65  1  6  0  0  0
 65 66  1  0  0  0  0
 62 67  2  0  0  0  0
 63 68  1  1  0  0  0
 49 69  1  6  0  0  0
 69 70  1  0  0  0  0
 50 71  1  0  0  0  0
 55 72  1  0  0  0  0
 64 72  1  0  0  0  0
 72 73  1  6  0  0  0
M  END
>  <Mol_ID> (453)
1537

>  <Formula> (453)
C56H87NO16

>  <MolWeight> (453)
1030.28708

>  <Cat> (453)
S1044

>  <Name> (453)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (453)
N/A

>  <Target> (453)
mTOR

>  <Form> (453)
Free Base

>  <CAS> (453)
162635-04-3

>  <URL> (453)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/08032010512D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.3070    3.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    2.3288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7382    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805    2.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    3.9813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4430    4.5516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2975    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307    4.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2679    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2850    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5471    4.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6824    5.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6986    3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0892    5.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3684    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4998    5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7790    5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9105    6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1897    5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3211    6.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6003    5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7359    6.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7521    4.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    2.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3758    3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.1020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    3.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2122    2.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  1  8  1  1  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  2 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
  2 31  1  1  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  6  0  0  0
M  END
>  <Mol_ID> (454)
1538

>  <Formula> (454)
C26H44O9

>  <MolWeight> (454)
500.62216

>  <Cat> (454)
S4297

>  <Name> (454)
Mupirocin

>  <Synonyms> (454)
N/A

>  <Target> (454)
DNA/RNA Synthesis

>  <Form> (454)
Free Base

>  <CAS> (454)
12650-69-0

>  <URL> (454)
http://www.selleckchem.com/products/mupirocin.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/08032010512D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.5666   10.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   13.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   12.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   14.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3842    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1760    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8006    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  1  6  0  0  0
M  END
>  <Mol_ID> (455)
1542

>  <Formula> (455)
C25H31N7O6

>  <MolWeight> (455)
525.55694

>  <Cat> (455)
S2018

>  <Name> (455)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (455)
N/A

>  <Target> (455)
FLT3

>  <Form> (455)
Free Base

>  <CAS> (455)
1291074-87-7

>  <URL> (455)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
S4002.cdx
csChFnd80/08032010512D

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.9184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.9208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4306    4.0882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    5.2208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4306    6.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8617    7.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    8.1129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2943    9.0118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1932    7.2477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722    1.8983    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722    0.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1770    1.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9673    1.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722    3.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  6  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (456)
1552

>  <Formula> (456)
C16H20F6N5O6P

>  <MolWeight> (456)
523.3240802

>  <Cat> (456)
S4002

>  <Name> (456)
Sitagliptin phosphate monohydrate

>  <Synonyms> (456)
MK-0431

>  <Target> (456)
DPP-4

>  <Form> (456)
phosphate &monohydrate

>  <CAS> (456)
654671-77-9

>  <URL> (456)
http://www.selleckchem.com/products/Sitagliptin.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/08032010512D

 31 32  0  0  0  0  0  0  0  0999 V2000
    8.4322    8.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    7.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046    5.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7845    7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    4.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1752    4.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3942    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6416    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8541    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0665    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4914    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7038    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7038    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4914    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9784    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   23.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (457)
1558

>  <Formula> (457)
C21H28Cl2N6O2

>  <MolWeight> (457)
467.39202

>  <Cat> (457)
S1096

>  <Name> (457)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (457)
N/A

>  <Target> (457)
HDAC

>  <Form> (457)
Dihydrochloride

>  <CAS> (457)
875320-31-3

>  <URL> (457)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (458)
1560

>  <Formula> (458)
C5H6N4OS

>  <MolWeight> (458)
170.19234

>  <Cat> (458)
S4504

>  <Name> (458)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (458)
N/A

>  <Target> (458)
DNA/RNA Synthesis

>  <Form> (458)
Monohydrate

>  <CAS> (458)
6112-76-1

>  <URL> (458)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
S1263.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4234    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6981    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3354    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3354    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5478    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5478    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7602    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9727    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9727    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7602    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5478    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3354    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1851    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.6941    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0635    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7635    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8268    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1559    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 19  2  0  0  0  0
 29 31  1  0  0  0  0
  7 32  3  0  0  0  0
M  END
>  <Mol_ID> (459)
1561

>  <Formula> (459)
C22H18Cl2N8

>  <MolWeight> (459)
465.33792

>  <Cat> (459)
S1263

>  <Name> (459)
CHIR-99021 (CT99021)

>  <Synonyms> (459)
N/A

>  <Target> (459)
GSK-3

>  <Form> (459)
Free Base

>  <CAS> (459)
252917-06-9

>  <URL> (459)
http://www.selleckchem.com/products/CHIR-99021.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/08032010512D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (460)
1563

>  <Formula> (460)
C32H37NO8

>  <MolWeight> (460)
563.63808

>  <Cat> (460)
S1238

>  <Name> (460)
Tamoxifen

>  <Synonyms> (460)
10540-29-1

>  <Target> (460)
Estrogen/progestogen Receptor

>  <Form> (460)
Free Base

>  <CAS> (460)
ICI 46474

>  <URL> (460)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Acetazolamide.cdx
csChFnd80/08032010512D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    2.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (461)
1565

>  <Formula> (461)
C4H6N4O3S2

>  <MolWeight> (461)
222.24544

>  <Cat> (461)
S4506

>  <Name> (461)
Acetazolamide

>  <Synonyms> (461)
Diamox

>  <Target> (461)
Carbonic Anhydrase

>  <Form> (461)
Free Base

>  <CAS> (461)
59-66-5

>  <URL> (461)
http://www.selleckchem.com/products/acetazolamide.html

$$$$
6-Benzylaminopurine.cdx
csChFnd80/08032010512D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
>  <Mol_ID> (462)
1570

>  <Formula> (462)
C12H11N5

>  <MolWeight> (462)
225.24924

>  <Cat> (462)
S4511

>  <Name> (462)
6-Benzylaminopurine

>  <Synonyms> (462)
N/A

>  <Target> (462)
Others

>  <Form> (462)
Free Base

>  <CAS> (462)
1214-39-7

>  <URL> (462)
http://www.selleckchem.com/products/6-benzylaminopurine.html

$$$$
Danthron.cdx
csChFnd80/08032010512D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (463)
1594

>  <Formula> (463)
C14H8O4

>  <MolWeight> (463)
240.21092

>  <Cat> (463)
S4561

>  <Name> (463)
Danthron

>  <Synonyms> (463)
chrysazin, Antrapurol

>  <Target> (463)
Others

>  <Form> (463)
Free Base

>  <CAS> (463)
117-10-2

>  <URL> (463)
http://www.selleckchem.com/products/danthron.html

$$$$
Salicylic acid.cdx
csChFnd80/08032010512D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (464)
1598

>  <Formula> (464)
C7H6O3

>  <MolWeight> (464)
138.12074

>  <Cat> (464)
S4539

>  <Name> (464)
Salicylic acid

>  <Synonyms> (464)
2-Hydroxybenzoic acid

>  <Target> (464)
COX

>  <Form> (464)
Free Base

>  <CAS> (464)
69-72-7

>  <URL> (464)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (465)
1602

>  <Formula> (465)
C12H18O2

>  <MolWeight> (465)
194.27012

>  <Cat> (465)
S4571

>  <Name> (465)
Hexylresorcinol

>  <Synonyms> (465)
4-Hexylresorcinol

>  <Target> (465)
Tyrosinase

>  <Form> (465)
Free Base

>  <CAS> (465)
136-77-6

>  <URL> (465)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/08032010512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (466)
1619

>  <Formula> (466)
C9H6N2O3

>  <MolWeight> (466)
190.15554

>  <Cat> (466)
S4591

>  <Name> (466)
Nitroxoline

>  <Synonyms> (466)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (466)
Topoisomerase

>  <Form> (466)
Free Base

>  <CAS> (466)
4008-48-4

>  <URL> (466)
http://www.selleckchem.com/products/nitroxoline.html

$$$$
S4580 Hydroquinone.cdx
csChFnd80/08032010512D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2042    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (467)
1625

>  <Formula> (467)
C6H6O2

>  <MolWeight> (467)
110.11064

>  <Cat> (467)
S4580

>  <Name> (467)
Hydroquinone

>  <Synonyms> (467)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (467)
ROS

>  <Form> (467)
Free Base

>  <CAS> (467)
123-31-9

>  <URL> (467)
http://www.selleckchem.com/products/hydroquinone.html

$$$$

csChFnd80/08032010512D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (468)
1630

>  <Formula> (468)
C20H28Cl3N3O3

>  <MolWeight> (468)
464.81362

>  <Cat> (468)
S4589

>  <Name> (468)
Amodiaquin (dihydrochloride dihydrate)

>  <Synonyms> (468)
N/A

>  <Target> (468)
Transferase,Histone

>  <Form> (468)
dihydrochloride dihydrate

>  <CAS> (468)
6398-98-7

>  <URL> (468)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (469)
1644

>  <Formula> (469)
C18H20FN3O4R

>  <MolWeight> (469)
361.3675032

>  <Cat> (469)
S4604

>  <Name> (469)
Levofloxacin hydrate

>  <Synonyms> (469)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, 

>  <Target> (469)
Topoisomerase

>  <Form> (469)
hydrate

>  <CAS> (469)
138199-71-0

>  <URL> (469)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (470)
1645

>  <Formula> (470)
C7H6O5

>  <MolWeight> (470)
170.11954

>  <Cat> (470)
S4603

>  <Name> (470)
Gallic acid

>  <Synonyms> (470)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (470)
ROS

>  <Form> (470)
Free Base

>  <CAS> (470)
149-91-7

>  <URL> (470)
http://www.selleckchem.com/products/gallic-acid.html

$$$$

csChFnd80/08032010512D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (471)
1669

>  <Formula> (471)
C20H29N2NaO11S

>  <MolWeight> (471)
528.50583

>  <Cat> (471)
S4666

>  <Name> (471)
Sivelestat sodium tetrahydrate

>  <Synonyms> (471)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (471)
Serine Protease

>  <Form> (471)
Sodium salt tetrahydrate

>  <CAS> (471)
201677-61-4

>  <URL> (471)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$

csChFnd80/08032010512D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.3991    2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    3.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    3.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613    3.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    2.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    5.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9683    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0563    2.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    4.3881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3633    3.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    5.7404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.5374    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7256    4.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6254    3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1237    4.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446    5.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.9777    2.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617    5.7408    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.4244    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
A   25
?3.5H2O?
M  END
>  <Mol_ID> (472)
1676

>  <Formula> (472)
C14H9N4NaO5R

>  <MolWeight> (472)
336.23483

>  <Cat> (472)
S4648

>  <Name> (472)
Dantrolene sodium hemiheptahydrate

>  <Synonyms> (472)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (472)
Calcium Channel

>  <Form> (472)
Sodium salt hemiheptahydrate

>  <CAS> (472)
24868-20-0

>  <URL> (472)
http://www.selleckchem.com/products/dantrolene-sodium.html

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/08032010512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    5.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    7.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    4.8305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    5.8709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    4.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    7.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (473)
1692

>  <Formula> (473)
C18H27N3O3

>  <MolWeight> (473)
333.42528

>  <Cat> (473)
S4697

>  <Name> (473)
Saxagliptin hydrate 

>  <Synonyms> (473)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (473)
DPP-4

>  <Form> (473)
hydrate

>  <CAS> (473)
945667-22-1

>  <URL> (473)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    8.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    8.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    9.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   12.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908    6.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    5.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296    6.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    4.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6395    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519    2.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    3.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3229    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905    4.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6881    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522    5.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994    5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (474)
1693

>  <Formula> (474)
C22H30N6ORS

>  <MolWeight> (474)
426.5782

>  <Cat> (474)
S4636

>  <Name> (474)
Teneligliptin hydrobromide

>  <Synonyms> (474)
Teneligliptin hydrobromide anhydrous

>  <Target> (474)
DPP-4

>  <Form> (474)
hydrobromide

>  <CAS> (474)
906093-29-6

>  <URL> (474)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

$$$$
Atazanavir.cdx
csChFnd80/08032010512D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (475)
1694

>  <Formula> (475)
C38H52N6O7

>  <MolWeight> (475)
704.85548

>  <Cat> (475)
S4662

>  <Name> (475)
Atazanavir

>  <Synonyms> (475)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (475)
HIV Protease

>  <Form> (475)
Free Base

>  <CAS> (475)
198904-31-3

>  <URL> (475)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
AT-406.cdx
csChFnd80/08032010512D

 41 44  0  0  0  0  0  0  0  0999 V2000
   12.1603    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1603    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828    3.3041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5751    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5751    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2746    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2846    2.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    4.3232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4269    5.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901    6.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2111    6.0066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3575    4.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    6.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    6.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.3799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4764    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941    2.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    2.3899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8817    4.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1764    2.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 38  1  0  0  0  0
 30 39  1  1  0  0  0
 39 40  1  0  0  0  0
 20 22  1  1  0  0  0
 27 41  2  0  0  0  0
M  END
>  <Mol_ID> (476)
1695

>  <Formula> (476)
C32H43N5O4

>  <MolWeight> (476)
561.71492

>  <Cat> (476)
S2754

>  <Name> (476)
AT-406

>  <Synonyms> (476)
N/A

>  <Target> (476)
IAP

>  <Form> (476)
Free Base

>  <CAS> (476)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (476)
http://www.selleckchem.com/products/at-406.html

$$$$
Tazobactam.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3900    3.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    3.5442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5443    2.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7214    1.2790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    1.7116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235    5.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    5.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    0.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    2.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488    3.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1815    2.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7488    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847    1.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    0.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  1  0  0  0
  4 11  2  0  0  0  0
  4 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 13 14  1  0  0  0  0
  3 13  1  6  0  0  0
  7 19  2  0  0  0  0
  3 20  1  1  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (477)
1696

>  <Formula> (477)
C10H12N4O5S

>  <MolWeight> (477)
300.29108

>  <Cat> (477)
S3077

>  <Name> (477)
Tazobactam

>  <Synonyms> (477)
N/A

>  <Target> (477)
Antifection

>  <Form> (477)
Free Base

>  <CAS> (477)
89786-04-9, 89785-84-2 (sodium salt)

>  <URL> (477)
http://www.selleckchem.com/products/tazobactam.html

$$$$
S4715 Benzamide.cdx
csChFnd80/08032010512D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (478)
1706

>  <Formula> (478)
C7H7NO

>  <MolWeight> (478)
121.13658

>  <Cat> (478)
S4715

>  <Name> (478)
Benzamide

>  <Synonyms> (478)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (478)
Others

>  <Form> (478)
Free Base

>  <CAS> (478)
55-21-0

>  <URL> (478)
http://www.selleckchem.com/products/benzamide.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/08032010512D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (479)
1712

>  <Formula> (479)
C6H7NO2S

>  <MolWeight> (479)
157.19028

>  <Cat> (479)
S4725

>  <Name> (479)
Benzenesulfonamide

>  <Synonyms> (479)
N/A

>  <Target> (479)
Carbonic Anhydrase

>  <Form> (479)
Free Base

>  <CAS> (479)
36070

>  <URL> (479)
http://www.selleckchem.com/products/benzenesulfonamide.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (480)
1714

>  <Formula> (480)
C6H12O5

>  <MolWeight> (480)
164.15648

>  <Cat> (480)
S4701

>  <Name> (480)
2-Deoxy-D-glucose

>  <Synonyms> (480)
2-deoxyglucose, NSC 15193

>  <Target> (480)
Others

>  <Form> (480)
Free Base

>  <CAS> (480)
154-17-6

>  <URL> (480)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4710 Picolinamide.cdx
csChFnd80/08032010512D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (481)
1715

>  <Formula> (481)
C6H6N2O

>  <MolWeight> (481)
122.12464

>  <Cat> (481)
S4710

>  <Name> (481)
Picolinamide

>  <Synonyms> (481)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (481)
PARP

>  <Form> (481)
Free Base

>  <CAS> (481)
1452-77-3

>  <URL> (481)
http://www.selleckchem.com/products/picolinamide.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (482)
1716

>  <Formula> (482)
C15H14O6

>  <MolWeight> (482)
290.26806

>  <Cat> (482)
S4723

>  <Name> (482)
(-)Epicatechin

>  <Synonyms> (482)
L-Epicatechin, (-)-Epicatechol

>  <Target> (482)
Others

>  <Form> (482)
Free Base

>  <CAS> (482)
490-46-0

>  <URL> (482)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (483)
1717

>  <Formula> (483)
C21H26ClN3OS

>  <MolWeight> (483)
403.96864

>  <Cat> (483)
S4731

>  <Name> (483)
Perphenazine

>  <Synonyms> (483)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (483)
Dopamine Receptor

>  <Form> (483)
Free Base

>  <CAS> (483)
58-39-9

>  <URL> (483)
http://www.selleckchem.com/products/perphenazine.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.1664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (484)
1719

>  <Formula> (484)
C12H16ClN

>  <MolWeight> (484)
209.71514

>  <Cat> (484)
S4732

>  <Name> (484)
MPTP hydrochloride

>  <Synonyms> (484)
N/A

>  <Target> (484)
Dopamine Receptor

>  <Form> (484)
hydrochloride

>  <CAS> (484)
23007-85-4

>  <URL> (484)
http://www.selleckchem.com/products/mptp-hydrochloride.html

$$$$
MK4827.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (485)
1720

>  <Formula> (485)
C19H20N4O

>  <MolWeight> (485)
320.3883

>  <Cat> (485)
S2741

>  <Name> (485)
MK-4827(Niraparib)

>  <Synonyms> (485)
N/A

>  <Target> (485)
PARP

>  <Form> (485)
Free Base

>  <CAS> (485)
1038915-60-4

>  <URL> (485)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/08032010512D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (486)
1721

>  <Formula> (486)
C36H30O16

>  <MolWeight> (486)
718.6138

>  <Cat> (486)
S4735

>  <Name> (486)
Salvianolic acid B

>  <Synonyms> (486)
Lithospermate B

>  <Target> (486)
Others

>  <Form> (486)
Free Base

>  <CAS> (486)
121521-90-2

>  <URL> (486)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4747 Jervine.cdx
csChFnd80/08032010512D

 36 41  0  0  0  0  0  0  0  0999 V2000
    8.8342    5.3534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4492    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465    5.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    6.6295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4670    4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    6.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2855    7.6307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1950    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    3.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2548    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2855    9.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9332    2.8064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3522    5.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7444    9.0055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4942    9.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    2.0907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8959    9.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    0.7056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    6.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    8.2481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7137    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    3.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178    1.4163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  6  0  0  0
  9 15  1  0  0  0  0
  9 33  1  1  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  6  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  1  0  0  0
 17 22  1  0  0  0  0
 17 36  1  6  0  0  0
 19 23  1  1  0  0  0
 19 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 25  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
>  <Mol_ID> (487)
1726

>  <Formula> (487)
C27H39NO3

>  <MolWeight> (487)
425.60346

>  <Cat> (487)
S4747

>  <Name> (487)
Jervine

>  <Synonyms> (487)
11-Ketocyclopamine

>  <Target> (487)
Hedgehog/Smoothened

>  <Form> (487)
Free Base

>  <CAS> (487)
469-59-0

>  <URL> (487)
http://www.selleckchem.com/products/jervine.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/08032010512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (488)
1728

>  <Formula> (488)
C14H12O4

>  <MolWeight> (488)
244.24268

>  <Cat> (488)
S4739

>  <Name> (488)
Oxyresveratrol

>  <Synonyms> (488)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (488)
Others

>  <Form> (488)
Free Base

>  <CAS> (488)
29700-22-9

>  <URL> (488)
http://www.selleckchem.com/products/oxyresveratrol.html

$$$$
S4737 Psoralen.cdx
csChFnd80/08032010512D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (489)
1730

>  <Formula> (489)
C11H6O3

>  <MolWeight> (489)
186.16354

>  <Cat> (489)
S4737

>  <Name> (489)
Psoralen

>  <Synonyms> (489)
psoralene, Ficusin, Furocoumarin

>  <Target> (489)
DNA/RNA Synthesis

>  <Form> (489)
Free Base

>  <CAS> (489)
66-97-7

>  <URL> (489)
http://www.selleckchem.com/products/psoralen.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/08032010512D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (490)
1734

>  <Formula> (490)
C8H11N2NaO4S

>  <MolWeight> (490)
254.23871

>  <Cat> (490)
S4750

>  <Name> (490)
Sulfacetamide Sodium salt hydrate

>  <Synonyms> (490)
N/A

>  <Target> (490)
Autophagy

>  <Form> (490)
sodium salt hyd

>  <CAS> (490)
6209-17-2

>  <URL> (490)
http://www.selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
Stavudine.cdx
csChFnd80/08032010512D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (491)
1744

>  <Formula> (491)
C10H12N2O4

>  <MolWeight> (491)
224.21328

>  <Cat> (491)
S1398

>  <Name> (491)
Stavudine

>  <Synonyms> (491)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (491)
Reverse Transcriptase

>  <Form> (491)
free base

>  <CAS> (491)
3056-17-5

>  <URL> (491)
http://selleckchem.com/products/Stavudine.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/08032010512D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (492)
1749

>  <Formula> (492)
C18H16O8

>  <MolWeight> (492)
360.31484

>  <Cat> (492)
S3612

>  <Name> (492)
Rosmarinic acid

>  <Synonyms> (492)
Rosemary acid

>  <Target> (492)
IKK ¦Â

>  <Form> (492)
free base

>  <CAS> (492)
20283-92-5

>  <URL> (492)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/08032010512D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (493)
1754

>  <Formula> (493)
C6H7NO2

>  <MolWeight> (493)
125.12528

>  <Cat> (493)
S3692

>  <Name> (493)
N-Ethylmaleimide (NEM)

>  <Synonyms> (493)
N/A

>  <Target> (493)
cysteine peptidases

>  <Form> (493)
free base

>  <CAS> (493)
128-53-0

>  <URL> (493)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/08032010512D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (494)
1756

>  <Formula> (494)
C7H11ClN2O2S

>  <MolWeight> (494)
222.69244

>  <Cat> (494)
S3697

>  <Name> (494)
Mafenide hydrochloride

>  <Synonyms> (494)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (494)
carbonic anhydrase

>  <Form> (494)
hydrochloride

>  <CAS> (494)
138-37-4

>  <URL> (494)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/08032010512D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   12.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2257   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3875   17.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   12.2784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4433   11.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   18.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439   10.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5893    9.7498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0079   13.0128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   10.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1420   13.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8656    9.7498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9012    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9462    9.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   12.3062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0079   10.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085    9.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6169    7.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   10.8840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5725   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   13.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7369    8.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8282    7.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   10.1683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3548   12.2784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7981    7.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3548   10.9120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8661    8.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   12.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222    7.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    5.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0814   10.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    5.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7981    4.7677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8989    5.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3945    4.7677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3215    5.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    3.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    3.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497    3.0665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6139    1.7110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9367    4.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193    1.3587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6038    0.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    3.6210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3266    2.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9817    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    4.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   13.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   11.5905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202    9.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    8.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725    7.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    6.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 65  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 12  1  0  0  0  0
 16  9  1  1  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  6  0  0  0
 23 29  1  0  0  0  0
 23 66  1  6  0  0  0
 24 30  1  0  0  0  0
 26 31  1  1  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 27 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  1  0  0  0
 30 34  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  6  0  0  0
 34 39  1  0  0  0  0
 34 67  1  6  0  0  0
 35 40  1  0  0  0  0
 41 37  1  1  0  0  0
 39 42  1  0  0  0  0
 39 43  1  1  0  0  0
 40 44  1  6  0  0  0
 40 42  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  1  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 55 54  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  6  0  0  0
 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
 58 62  1  6  0  0  0
 60 63  1  1  0  0  0
 60 61  1  0  0  0  0
 61 64  1  1  0  0  0
 39 68  1  6  0  0  0
 68 69  1  0  0  0  0
 52 70  1  0  0  0  0
M  END
>  <Mol_ID> (495)
1763

>  <Formula> (495)
C48H78O19

>  <MolWeight> (495)
959.12152

>  <Cat> (495)
S3616

>  <Name> (495)
Asiaticoside

>  <Synonyms> (495)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (495)
Others

>  <Form> (495)
free base

>  <CAS> (495)
16830-15-2

>  <URL> (495)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/08032010512D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    7.3642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7073    7.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    9.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847    9.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936   10.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   11.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713    8.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3702    6.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  0  0  0  0
 24 15  1  6  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
  1 30  1  1  0  0  0
  8 31  1  6  0  0  0
 25 32  1  1  0  0  0
 16 33  1  6  0  0  0
 27 34  1  6  0  0  0
 10 35  1  1  0  0  0
 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (496)
1764

>  <Formula> (496)
C30H52O4

>  <MolWeight> (496)
476.73148

>  <Cat> (496)
S3617

>  <Name> (496)
(20S)-Protopanaxatriol

>  <Synonyms> (496)
g-PPT, 20(S)-APPT

>  <Target> (496)
GR,ER

>  <Form> (496)
free base

>  <CAS> (496)
34080-08-5

>  <URL> (496)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3632 Trichloroisocyanuric acid.cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (497)
1765

>  <Formula> (497)
C3Cl3N3O3

>  <MolWeight> (497)
232.4094

>  <Cat> (497)
S3632

>  <Name> (497)
Trichloroisocyanuric acid

>  <Synonyms> (497)
N/A

>  <Target> (497)
Others

>  <Form> (497)
free base

>  <CAS> (497)
87-90-1

>  <URL> (497)
http://www.selleckchem.com/products/trichloroisocyanuric-acid.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/08032010512D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1810    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    4.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (498)
1766

>  <Formula> (498)
C5H12N2S2

>  <MolWeight> (498)
164.29218

>  <Cat> (498)
S3633

>  <Name> (498)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (498)
APDC, PDTC

>  <Target> (498)
NF-¦ÊB

>  <Form> (498)
ammonium salt

>  <CAS> (498)
5108-96-3

>  <URL> (498)
http://www.selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3613 Scoparone.cdx
csChFnd80/08032010512D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8555    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (499)
1769

>  <Formula> (499)
C11H10O4

>  <MolWeight> (499)
206.1947

>  <Cat> (499)
S3613

>  <Name> (499)
Scoparone

>  <Synonyms> (499)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (499)
Others

>  <Form> (499)
free base

>  <CAS> (499)
120-08-1

>  <URL> (499)
http://www.selleckchem.com/products/scoparone.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7509    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5841    3.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    7.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
  9 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (500)
1770

>  <Formula> (500)
C15H18O2

>  <MolWeight> (500)
230.30222

>  <Cat> (500)
S3615

>  <Name> (500)
Dehydrocostus Lactone

>  <Synonyms> (500)
N/A

>  <Target> (500)
 IKK¦Â

>  <Form> (500)
free base

>  <CAS> (500)
477-43-0

>  <URL> (500)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8440    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (501)
1771

>  <Formula> (501)
C9H10O5

>  <MolWeight> (501)
198.1727

>  <Cat> (501)
S3629

>  <Name> (501)
Syringic acid

>  <Synonyms> (501)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (501)
Others

>  <Form> (501)
free base

>  <CAS> (501)
530-57-4

>  <URL> (501)
http://www.selleckchem.com/products/syringic-acid.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/08032010512D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (502)
1772

>  <Formula> (502)
C9H10O4

>  <MolWeight> (502)
182.1733

>  <Cat> (502)
S3630

>  <Name> (502)
Methyl Vanillate

>  <Synonyms> (502)
N/A

>  <Target> (502)
Wnt/¦Â-Catenin

>  <Form> (502)
free base

>  <CAS> (502)
3943-74-6

>  <URL> (502)
http://www.selleckchem.com/products/methyl-vanillate.html

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (503)
1775

>  <Formula> (503)
C7H5NO4

>  <MolWeight> (503)
167.1189

>  <Cat> (503)
S3624

>  <Name> (503)
Quinolinic acid

>  <Synonyms> (503)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (503)
NMDAR

>  <Form> (503)
free base

>  <CAS> (503)
89-00-9

>  <URL> (503)
http://www.selleckchem.com/products/quinolinic-acid.html

$$$$
S3626 Sesamol.cdx
csChFnd80/08032010512D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6251    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (504)
1777

>  <Formula> (504)
C7H6O3

>  <MolWeight> (504)
138.12074

>  <Cat> (504)
S3626

>  <Name> (504)
Sesamol

>  <Synonyms> (504)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (504)
Others

>  <Form> (504)
free base

>  <CAS> (504)
533-31-3

>  <URL> (504)
http://www.selleckchem.com/products/sesamol.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/08032010512D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (505)
1785

>  <Formula> (505)
C9H6O3

>  <MolWeight> (505)
162.14214

>  <Cat> (505)
S3675

>  <Name> (505)
Umbelliferone

>  <Synonyms> (505)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (505)
Others

>  <Form> (505)
free base

>  <CAS> (505)
93-35-6

>  <URL> (505)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/08032010512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (506)
1788

>  <Formula> (506)
C11H8O3

>  <MolWeight> (506)
188.17942

>  <Cat> (506)
S3661

>  <Name> (506)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (506)
N/A

>  <Target> (506)
PKC

>  <Form> (506)
free base

>  <CAS> (506)
2348-82-5

>  <URL> (506)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/08032010512D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (507)
1789

>  <Formula> (507)
C3H5NO4

>  <MolWeight> (507)
119.0761

>  <Cat> (507)
S3652

>  <Name> (507)
3-Nitropropionic acid

>  <Synonyms> (507)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (507)
mitochondrial respiratory Complex II succin

>  <Form> (507)
free base

>  <CAS> (507)
504-88-1

>  <URL> (507)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3665 Trolox.cdx
csChFnd80/08032010512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (508)
1794

>  <Formula> (508)
C14H18O4

>  <MolWeight> (508)
250.29032

>  <Cat> (508)
S3665

>  <Name> (508)
Trolox

>  <Synonyms> (508)
N/A

>  <Target> (508)
Vitamin

>  <Form> (508)
free base

>  <CAS> (508)
53188-07-1

>  <URL> (508)
http://www.selleckchem.com/products/trolox.html

$$$$
S3671 Quinestrol.cdx
csChFnd80/08032010512D

 30 34  0  0  0  0  0  0  0  0999 V2000
   10.7224    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7224    4.1486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    2.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1527    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9375    4.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    4.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    5.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5014    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1527    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0906    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6833    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2436    6.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8013    1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014    3.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031    1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (509)
1801

>  <Formula> (509)
C25H32O2

>  <MolWeight> (509)
364.52038

>  <Cat> (509)
S3671

>  <Name> (509)
Quinestrol

>  <Synonyms> (509)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (509)
Estrogen/progestogen Receptor

>  <Form> (509)
free base

>  <CAS> (509)
152-43-2

>  <URL> (509)
http://www.selleckchem.com/products/quinestrol.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/08032010512D

 54 60  0  0  0  0  0  0  0  0999 V2000
    7.4375    4.8927    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4375    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5701    5.7156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1375    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    7.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3049    5.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0211    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    8.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908    5.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826    3.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1990    5.0156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4072    5.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6155    5.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8237    5.7132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4072    7.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1990    3.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4115    4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    2.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0319    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4614    7.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5237    6.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7319    3.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4319    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.9983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   13.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   13.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   13.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  5 17  1  6  0  0  0
  3 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 21 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 35  1  0  0  0  0
 36 11  1  6  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 43  1  0  0  0  0
 44 17  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <Mol_ID> (510)
1804

>  <Formula> (510)
C38H50N6O9S

>  <MolWeight> (510)
766.9034

>  <Cat> (510)
S3728

>  <Name> (510)
Grazoprevir

>  <Synonyms> (510)
MK5172

>  <Target> (510)
Hepatitis C Virus NS3/4A Protease

>  <Form> (510)
free base

>  <CAS> (510)
1350514-68-9

>  <URL> (510)
http://www.selleckchem.com/products/grazoprevir.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/08032010512D

 16 15  0  0  0  0  0  0  0  0999 V2000
    4.8448    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    2.8169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648    3.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    1.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9895    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4144    0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (511)
1814

>  <Formula> (511)
C9H14N2O4S

>  <MolWeight> (511)
246.28346

>  <Cat> (511)
S3647

>  <Name> (511)
Mafenide Acetate

>  <Synonyms> (511)
N/A

>  <Target> (511)
carbonic anhydrase

>  <Form> (511)
acetate

>  <CAS> (511)
13009-99-9

>  <URL> (511)
http://www.selleckchem.com/products/mafenide-acetate.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/08032010512D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (512)
1829

>  <Formula> (512)
C7H22Cl3N3

>  <MolWeight> (512)
254.62868

>  <Cat> (512)
S3653

>  <Name> (512)
Spermidine trihydrochloride

>  <Synonyms> (512)
 	4-Azaoctamethylenediamine trihydrochloride

>  <Target> (512)
NMDAR,Autophagy

>  <Form> (512)
trihydrochloride

>  <CAS> (512)
334-50-9

>  <URL> (512)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/08032010512D

 65 73  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.8239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    7.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    6.5695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5497    6.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    7.9010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3268    5.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    5.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116    4.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    8.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4465    7.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5791    8.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465    9.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    9.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    7.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017    6.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5331    6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5735    7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2825    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9510    8.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9050    6.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9454    7.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6543    8.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3229    9.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1961    5.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5276    4.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5680    5.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2769    7.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8186    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1501    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1905    3.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8995    5.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5829    3.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1523    5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1119    6.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5217    5.3596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5618    4.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7738    5.1229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4828    6.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0910    6.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0507    4.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4157    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5464    2.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1388    2.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8232    2.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4003    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5311    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1235    0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9540    1.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2308    2.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3616    1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8079    0.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 17 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 45  1  0  0  0  0
 49 47  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 49  1  0  0  0  0
 51 54  1  6  0  0  0
 50 55  1  0  0  0  0
 56 55  1  1  0  0  0
 55 57  2  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 58 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 62 65  2  0  0  0  0
M  END
>  <Mol_ID> (513)
1838

>  <Formula> (513)
C49H54N8O8

>  <MolWeight> (513)
883.00186

>  <Cat> (513)
S3724

>  <Name> (513)
Velpatasvir

>  <Synonyms> (513)
GS-5816

>  <Target> (513)
NS5A

>  <Form> (513)
free base

>  <CAS> (513)
1377049-84-7

>  <URL> (513)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/08032010512D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.0596    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507    4.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7430    4.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0596    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    6.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    4.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    5.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    5.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5430    4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430    3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    6.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    6.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    7.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    7.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    9.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430   10.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   11.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554   10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    5.9223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6652    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    8.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    7.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    5.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    9.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  1  0  0  0
  3 12  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 32 33  1  0  0  0  0
 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
  9 27  1  0  0  0  0
  1 38  1  1  0  0  0
  5 39  1  1  0  0  0
M  END
>  <Mol_ID> (514)
1853

>  <Formula> (514)
C27H45N5O5

>  <MolWeight> (514)
519.6767

>  <Cat> (514)
S3733

>  <Name> (514)
Boceprevir

>  <Synonyms> (514)
N/A

>  <Target> (514)
hepatitis C virus (HCV) protease

>  <Form> (514)
free base

>  <CAS> (514)
394730-60-0

>  <URL> (514)
http://www.selleckchem.com/products/boceprevir.html

$$$$
S3679 Flavanone.cdx
csChFnd80/08032010512D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (515)
1854

>  <Formula> (515)
C15H12O2

>  <MolWeight> (515)
224.25458

>  <Cat> (515)
S3679

>  <Name> (515)
Flavanone

>  <Synonyms> (515)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (515)
Others

>  <Form> (515)
free base

>  <CAS> (515)
487-26-3

>  <URL> (515)
http://www.selleckchem.com/products/flavanone.html

$$$$
Rotenone.cdx
csChFnd80/08032010512D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    7.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496    8.5325    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6669    8.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830    9.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0762    9.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232   10.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  4 31  1  6  0  0  0
M  END
>  <Mol_ID> (516)
1861

>  <Formula> (516)
C23H22O6

>  <MolWeight> (516)
394.41718

>  <Cat> (516)
S2348

>  <Name> (516)
Rotenone (Barbasco)

>  <Synonyms> (516)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (516)
Antifection

>  <Form> (516)
free base

>  <CAS> (516)
83-79-4

>  <URL> (516)
http://www.selleckchem.com/products/rotenone-barbasco.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/08032010512D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    2.4488    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    0.9175    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
A   16
?xHCl?
A   17
?xH2O?
M  END
>  <Mol_ID> (517)
1862

>  <Formula> (517)
C13H14N2R2

>  <MolWeight> (517)
198.26366

>  <Cat> (517)
S3639

>  <Name> (517)
Tacrine hydrochloride hydrate

>  <Synonyms> (517)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (517)
cholinesterase

>  <Form> (517)
hydrochloride hydrate

>  <CAS> (517)
206658-92-6

>  <URL> (517)
http://www.selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (518)
1872

>  <Formula> (518)
C9H8O3

>  <MolWeight> (518)
164.15802

>  <Cat> (518)
S4759

>  <Name> (518)
p-Coumaric Acid

>  <Synonyms> (518)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid

>  <Target> (518)
Antifection

>  <Form> (518)
free base

>  <CAS> (518)
501-98-4

>  <URL> (518)
http://www.selleckchem.com/products/p-coumaric-acid.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/08032010512D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3740    4.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7061    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    1.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9278    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660    6.6489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7077    1.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4993    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    6.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4411    5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    1.4205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8087    6.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    7.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281    5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7438    9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8302   10.8281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8675   11.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811   11.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    2.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 37  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 38  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (519)
1875

>  <Formula> (519)
C26H45NO6S

>  <MolWeight> (519)
499.7036

>  <Cat> (519)
S3654

>  <Name> (519)
Tauroursodeoxycholic Acid

>  <Synonyms> (519)
N/A

>  <Target> (519)
Others

>  <Form> (519)
free base

>  <CAS> (519)
14605-22-2

>  <URL> (519)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (520)
1879

>  <Formula> (520)
C15H12O4

>  <MolWeight> (520)
256.25338

>  <Cat> (520)
S3941

>  <Name> (520)
Pinocembrin

>  <Synonyms> (520)
Pinocembrin

>  <Target> (520)
Antifection

>  <Form> (520)
free base

>  <CAS> (520)
480-39-7

>  <URL> (520)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/08032010512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (521)
1880

>  <Formula> (521)
C16H14O4

>  <MolWeight> (521)
270.27996

>  <Cat> (521)
S3867

>  <Name> (521)
Cardamoni

>  <Synonyms> (521)
Alpinetin chalcone, cardamomin

>  <Target> (521)
NF-¦ÊB,Calcium Channel

>  <Form> (521)
free base

>  <CAS> (521)
 19309-14-9

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/08032010512D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (522)
1881

>  <Formula> (522)
C11H12O5

>  <MolWeight> (522)
224.20998

>  <Cat> (522)
S3981

>  <Name> (522)
Sinapinic Acid

>  <Synonyms> (522)
Sinapic acid

>  <Target> (522)
Others

>  <Form> (522)
free base

>  <CAS> (522)
530-59-6

>  <URL> (522)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/08032010512D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (523)
1883

>  <Formula> (523)
C18H22O4

>  <MolWeight> (523)
302.36488

>  <Cat> (523)
S3984

>  <Name> (523)
Nordihydroguaiaretic acid

>  <Synonyms> (523)
N/A

>  <Target> (523)
lipoxygenase

>  <Form> (523)
free base

>  <CAS> (523)
500-38-9

>  <URL> (523)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/08032010512D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (524)
1885

>  <Formula> (524)
C8H12N2

>  <MolWeight> (524)
136.19428

>  <Cat> (524)
S3956

>  <Name> (524)
Tetramethylpyrazine

>  <Synonyms> (524)
ligustrazine

>  <Target> (524)
PDE

>  <Form> (524)
free base

>  <CAS> (524)
1124-11-4

>  <URL> (524)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (525)
1888

>  <Formula> (525)
C6H13NO4

>  <MolWeight> (525)
163.17172

>  <Cat> (525)
S3839

>  <Name> (525)
1-Deoxynojirimycin

>  <Synonyms> (525)
duvoglustat, moranolin

>  <Target> (525)
¦Á-glucosidase

>  <Form> (525)
free base

>  <CAS> (525)
19130-96-2

>  <URL> (525)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/08032010512D

 91 99  0  0  0  0  0  0  0  0999 V2000
   14.3261    3.5449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1333    4.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5640    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2701    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8955    3.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1557    5.6495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0882    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6091    5.5706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8470    3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5190    2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0318    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8503    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6576    4.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4272    6.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9966    6.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9259    6.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6651    7.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7473    4.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5785    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971    3.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3420    7.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3632    2.2509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0385    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7150    7.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4079    8.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589    1.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5814    6.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111    2.3071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8868    6.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0677    3.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    1.6883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2132    8.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744    4.3553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6141    2.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7509    0.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2231    9.0704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9334    4.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1939    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9207    4.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    5.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    3.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4212    1.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5494   10.4098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8615    8.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    6.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    4.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7214   11.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6040   11.3439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9160    9.6110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7926    7.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2069    9.6895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2423   10.9724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9979   12.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6331    9.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    8.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    6.9886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0156    8.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5799   10.1846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2522   11.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8211   10.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    9.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3394    7.9001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2285    5.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1520    7.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.7166    9.2956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.7937   11.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5272   10.4098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5871    9.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3763   11.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5363    7.9001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0059    6.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0782    9.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3905   11.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1333    8.9693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4954   10.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   12.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6281    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9512    5.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0515   10.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7940    8.5528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1234    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7362    9.4643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9597   11.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5240    7.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3632    9.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6769   11.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3486    4.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9179    4.9744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 90  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 91  1  6  0  0  0
  6 14  1  0  0  0  0
  6 15  1  6  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 18  1  1  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  1  1  0  0  0
 25 28  1  0  0  0  0
 29 27  1  1  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  1  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  6  0  0  0
 38 33  1  6  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  0  0  0  0
 35 42  1  1  0  0  0
 35 43  1  0  0  0  0
 36 44  1  1  0  0  0
 36 43  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  6  0  0  0
 45 49  1  1  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 52 47  1  1  0  0  0
 53 49  1  1  0  0  0
 50 54  1  0  0  0  0
 50 55  1  6  0  0  0
 51 56  1  6  0  0  0
 51 54  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 53 59  1  0  0  0  0
 53 60  1  0  0  0  0
 54 61  1  1  0  0  0
 56 62  1  0  0  0  0
 57 63  1  0  0  0  0
 58 64  1  0  0  0  0
 58 65  1  6  0  0  0
 59 66  1  0  0  0  0
 60 67  1  0  0  0  0
 60 68  1  6  0  0  0
 69 62  1  1  0  0  0
 63 70  1  0  0  0  0
 63 71  1  1  0  0  0
 64 72  1  1  0  0  0
 64 70  1  0  0  0  0
 66 73  1  0  0  0  0
 66 74  1  1  0  0  0
 67 75  1  1  0  0  0
 67 73  1  0  0  0  0
 69 76  1  0  0  0  0
 69 77  1  0  0  0  0
 70 78  1  6  0  0  0
 71 79  1  0  0  0  0
 73 80  1  6  0  0  0
 74 81  1  0  0  0  0
 76 82  1  0  0  0  0
 77 83  1  0  0  0  0
 77 84  1  6  0  0  0
 82 85  1  0  0  0  0
 82 86  1  1  0  0  0
 83 87  1  1  0  0  0
 83 85  1  0  0  0  0
 85 88  1  6  0  0  0
 86 89  1  0  0  0  0
M  END
>  <Mol_ID> (526)
1890

>  <Formula> (526)
C60H102O29

>  <MolWeight> (526)
1287.43448

>  <Cat> (526)
S3815

>  <Name> (526)
Mogroside V

>  <Synonyms> (526)
N/A

>  <Target> (526)
Others

>  <Form> (526)
free base

>  <CAS> (526)
88901-36-4

>  <URL> (526)
http://www.selleckchem.com/products/mogroside-v.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2615    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    4.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8657    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2615    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728    2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9660    7.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2136    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
  8 10  1  1  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  2  0  0  0  0
 17 13  2  0  0  0  0
 18  3  2  0  0  0  0
 19 12  2  0  0  0  0
 20 15  2  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 23 15  1  0  0  0  0
 24 20  1  0  0  0  0
  7 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (527)
1892

>  <Formula> (527)
C19H20O5

>  <MolWeight> (527)
328.3591

>  <Cat> (527)
S3819

>  <Name> (527)
Decursinol angelate

>  <Synonyms> (527)
N/A

>  <Target> (527)
PKC

>  <Form> (527)
free base

>  <CAS> (527)
130848-06-5

>  <URL> (527)
http://www.selleckchem.com/products/decursinol-angelate.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/08032010512D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    7.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    5.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1881    9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    8.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    6.4541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8430    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   10.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   11.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (528)
1894

>  <Formula> (528)
C24H32O6

>  <MolWeight> (528)
416.50728

>  <Cat> (528)
S3822

>  <Name> (528)
Schisandrin A

>  <Synonyms> (528)
Deoxyschizandrin, Wuweizisu A

>  <Target> (528)
AdipoR2

>  <Form> (528)
free base

>  <CAS> (528)
61281-38-7

>  <URL> (528)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    6.9967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    6.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7107   10.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (529)
1896

>  <Formula> (529)
C21H20O11

>  <MolWeight> (529)
448.3769

>  <Cat> (529)
S3824

>  <Name> (529)
Quercitrin

>  <Synonyms> (529)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (529)
Others

>  <Form> (529)
free base

>  <CAS> (529)
522-12-3

>  <URL> (529)
http://www.selleckchem.com/products/quercitrin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (530)
1898

>  <Formula> (530)
C8H10O3

>  <MolWeight> (530)
154.1632

>  <Cat> (530)
S3826

>  <Name> (530)
Hydroxytyrosol

>  <Synonyms> (530)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol

>  <Target> (530)
Others

>  <Form> (530)
free base

>  <CAS> (530)
10597-60-1

>  <URL> (530)
http://www.selleckchem.com/products/hydroxytyrosol.html

$$$$
S3828 Orcinol glucoside.cdx
csChFnd80/08032010512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (531)
1900

>  <Formula> (531)
C13H18O7

>  <MolWeight> (531)
286.27782

>  <Cat> (531)
S3828

>  <Name> (531)
Orcinol glucoside

>  <Synonyms> (531)
Sakakin

>  <Target> (531)
Others

>  <Form> (531)
free base

>  <CAS> (531)
21082-33-7

>  <URL> (531)
http://www.selleckchem.com/products/orcinol-glucoside.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/08032010512D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (532)
1902

>  <Formula> (532)
C30H18O10

>  <MolWeight> (532)
538.45792

>  <Cat> (532)
S3833

>  <Name> (532)
Amentoflavone

>  <Synonyms> (532)
Didemethyl Ginkgetin

>  <Target> (532)
Others

>  <Form> (532)
free base

>  <CAS> (532)
1617-53-4

>  <URL> (532)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/08032010512D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1948    6.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2949    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3109    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 42  1  0  0  0  0
 42 44  1  6  0  0  0
M  END
>  <Mol_ID> (533)
1903

>  <Formula> (533)
C40H52O4

>  <MolWeight> (533)
596.83848

>  <Cat> (533)
S3834

>  <Name> (533)
Astaxanthin

>  <Synonyms> (533)
¦Â-Carotene-4,4'-dione, trans-Astaxanthin

>  <Target> (533)
Others

>  <Form> (533)
free base

>  <CAS> (533)
472-61-7

>  <URL> (533)
http://www.selleckchem.com/products/astaxanthin.html

$$$$
S3835 Loganin.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (534)
1904

>  <Formula> (534)
C17H26O10

>  <MolWeight> (534)
390.38234

>  <Cat> (534)
S3835

>  <Name> (534)
Loganin

>  <Synonyms> (534)
Loganoside

>  <Target> (534)
AChE,BACE1,BChE

>  <Form> (534)
free base

>  <CAS> (534)
18524-94-2

>  <URL> (534)
http://www.selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/08032010512D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9162    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (535)
1905

>  <Formula> (535)
C17H26O4

>  <MolWeight> (535)
294.38594

>  <Cat> (535)
S3836

>  <Name> (535)
6-Gingerol

>  <Synonyms> (535)
CI-1011

>  <Target> (535)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (535)
free base

>  <CAS> (535)
23513-14-6

>  <URL> (535)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/08032010512D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    6.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    4.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    6.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    2.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (536)
1906

>  <Formula> (536)
C20H28O4

>  <MolWeight> (536)
332.43392

>  <Cat> (536)
S3838

>  <Name> (536)
Carnosic acid

>  <Synonyms> (536)
salvin

>  <Target> (536)
Others

>  <Form> (536)
free base

>  <CAS> (536)
639426

>  <URL> (536)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/08032010512D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (537)
1907

>  <Formula> (537)
C27H30O10

>  <MolWeight> (537)
514.5211

>  <Cat> (537)
S3840

>  <Name> (537)
Baohuoside I

>  <Synonyms> (537)
Icariside II

>  <Target> (537)
ROS

>  <CAS> (537)
113558-15-9

>  <URL> (537)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (538)
1909

>  <Formula> (538)
C21H20O12

>  <MolWeight> (538)
464.3763

>  <Cat> (538)
S3842

>  <Name> (538)
Isoquercitrin

>  <Synonyms> (538)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (538)
Wnt/¦Â-catenin

>  <Form> (538)
free base

>  <CAS> (538)
482-35-9

>  <URL> (538)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/08032010512D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    4.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (539)
1910

>  <Formula> (539)
C40H58O4

>  <MolWeight> (539)
602.88612

>  <Cat> (539)
S3957

>  <Name> (539)
Gamma-Oryzanol

>  <Synonyms> (539)
N/A

>  <Target> (539)
Others

>  <Form> (539)
free base

>  <CAS> (539)
11042-64-1

>  <URL> (539)
http://www.selleckchem.com/products/gamma-oryzanol.html

$$$$
S3769 Palmatine.cdx
csChFnd80/08032010512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0651    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.1084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0657    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    6.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (540)
1914

>  <Formula> (540)
C21H22NO4+

>  <MolWeight> (540)
352.40368

>  <Cat> (540)
S3769

>  <Name> (540)
Palmatine

>  <Synonyms> (540)
Berbericinine, Burasaine

>  <Target> (540)
AChE,BChE 

>  <Form> (540)
free base

>  <CAS> (540)
3486-67-7

>  <URL> (540)
http://www.selleckchem.com/products/palmatine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/08032010512D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (541)
1916

>  <Formula> (541)
C8H10O2

>  <MolWeight> (541)
138.1638

>  <Cat> (541)
S3773

>  <Name> (541)
Tyrosol

>  <Synonyms> (541)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (541)
Others

>  <Form> (541)
free base

>  <CAS> (541)
501-94-0

>  <URL> (541)
http://www.selleckchem.com/products/tyrosol.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/08032010512D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6387    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    2.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.3237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (542)
1918

>  <Formula> (542)
C8H13ClN2

>  <MolWeight> (542)
172.65522

>  <Cat> (542)
S3775

>  <Name> (542)
Ligustrazine hydrochloride

>  <Synonyms> (542)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (542)
Immunology & Inflammation

>  <Form> (542)
hydrochloride

>  <CAS> (542)
76494-51-4

>  <URL> (542)
http://www.selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213    4.2644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (543)
1922

>  <Formula> (543)
C19H24ClNO4

>  <MolWeight> (543)
365.85116

>  <Cat> (543)
S3758

>  <Name> (543)
Sinomenine hydrochloride

>  <Synonyms> (543)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (543)
Immunology & Inflammation

>  <Form> (543)
hydrochloride

>  <CAS> (543)
6080-33-7

>  <URL> (543)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3760 Stachydrine hydrochloride.cdx
csChFnd80/08032010512D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.2655    1.6374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1321    2.4310    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391    3.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (544)
1923

>  <Formula> (544)
C7H14ClNO2

>  <MolWeight> (544)
179.64456

>  <Cat> (544)
S3760

>  <Name> (544)
Stachydrine hydrochloride

>  <Synonyms> (544)
N/A

>  <Target> (544)
Others

>  <Form> (544)
chloride

>  <CAS> (544)
4136-37-2

>  <URL> (544)
http://www.selleckchem.com/products/stachydrine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (545)
1924

>  <Formula> (545)
C10H10O4

>  <MolWeight> (545)
194.184

>  <Cat> (545)
S3764

>  <Name> (545)
Isoferulic Acid

>  <Synonyms> (545)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (545)
Others

>  <Form> (545)
free base

>  <CAS> (545)
537-73-5

>  <URL> (545)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (546)
1925

>  <Formula> (546)
C16H20O9

>  <MolWeight> (546)
356.3246

>  <Cat> (546)
S3777

>  <Name> (546)
Gentiopicroside

>  <Synonyms> (546)
Gentiopicrin

>  <Target> (546)
CYP2A6,CYP2E1

>  <Form> (546)
free base

>  <CAS> (546)
20831-76-9

>  <URL> (546)
http://www.selleckchem.com/products/gentiopicroside.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/08032010512D

 55 59  0  0  0  0  0  0  0  0999 V2000
    9.7655    7.3069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4955    6.1066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4383    8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3657    7.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    6.1068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7941    4.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8689    8.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397    9.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6719    8.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5767    7.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5623    4.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    3.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4391   10.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671    8.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    9.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9767    7.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    2.4312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9113    3.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7314   12.1724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5697    9.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6781    8.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4788    1.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4070    2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6101    2.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3857   13.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366   12.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1686    9.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9140    1.2133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7774    0.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0101    2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   14.5702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6199   13.3015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6351   10.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    8.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   10.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7795    9.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790   14.5334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3646   15.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   13.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    8.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   10.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1807    9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1055   10.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804   15.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   17.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    7.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8912   10.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7824   12.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1782   12.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2912   10.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8796   13.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
 12  6  1  6  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 19 13  1  1  0  0  0
 14 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  1  0  0  0
 24 31  1  1  0  0  0
 24 29  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  6  0  0  0
 32 39  1  0  0  0  0
 32 40  1  1  0  0  0
 33 41  1  1  0  0  0
 33 39  1  0  0  0  0
 35 42  2  0  0  0  0
 36 43  1  0  0  0  0
 37 44  2  0  0  0  0
 37 45  1  0  0  0  0
 39 46  1  6  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 43 48  2  0  0  0  0
 44 50  1  0  0  0  0
 45 51  2  0  0  0  0
 48 52  1  0  0  0  0
 50 53  2  0  0  0  0
 50 54  1  0  0  0  0
 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Mol_ID> (547)
1927

>  <Formula> (547)
C35H46O20

>  <MolWeight> (547)
786.72774

>  <Cat> (547)
S3783

>  <Name> (547)
Echinacoside

>  <Synonyms> (547)
N/A

>  <Target> (547)
Others

>  <Form> (547)
free base

>  <CAS> (547)
82854-37-3

>  <URL> (547)
http://www.selleckchem.com/products/echinacoside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/08032010512D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7113    5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    1.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    5.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305    3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    7.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    9.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953    9.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    1.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    2.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9344    4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  6  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (548)
1928

>  <Formula> (548)
C26H30O7

>  <MolWeight> (548)
454.5122

>  <Cat> (548)
S3784

>  <Name> (548)
Obacunone

>  <Synonyms> (548)
N/A

>  <Target> (548)
Nrf2,Aromatase

>  <Form> (548)
free base

>  <CAS> (548)
751-03-1

>  <URL> (548)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    4.8474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6995    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    4.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    7.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (549)
1929

>  <Formula> (549)
C20H20O4

>  <MolWeight> (549)
324.3704

>  <Cat> (549)
S3786

>  <Name> (549)
Glabridin

>  <Synonyms> (549)
Q-100692, KB-289522, LS-176045

>  <Target> (549)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (549)
free base

>  <CAS> (549)
59870-68-7

>  <URL> (549)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/08032010512D

 48 51  0  0  0  0  0  0  0  0999 V2000
    7.2829    7.7171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2829    6.3171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0705    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    5.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    5.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    9.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    9.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    4.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    4.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   10.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   10.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078   10.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7004    3.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    3.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8636   11.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   11.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9184    9.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078   11.9217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    2.1498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0726   12.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   12.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281   10.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9231   12.6233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4960   12.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.5204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6163    1.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0817    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726   14.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   14.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281   11.9144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3386    9.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231   14.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.1378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2013    4.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3401   12.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5526   10.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    1.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 13  8  1  1  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 16 10  1  1  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 25  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  6  0  0  0
 21 30  2  0  0  0  0
 21 31  1  0  0  0  0
 22 30  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  6  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  1  0  0  0
 28 39  1  1  0  0  0
 28 37  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 42  1  0  0  0  0
 32 43  1  1  0  0  0
 33 44  1  1  0  0  0
 33 42  1  0  0  0  0
 37 45  1  6  0  0  0
 38 46  1  0  0  0  0
 42 47  1  6  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (550)
1931

>  <Formula> (550)
C32H46O16

>  <MolWeight> (550)
686.69804

>  <Cat> (550)
S3780

>  <Name> (550)
Secoisolariciresinol diglucoside

>  <Synonyms> (550)
N/A

>  <Target> (550)
Others

>  <Form> (550)
free base

>  <CAS> (550)
148244-82-0

>  <URL> (550)
http://www.selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    4.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    3.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2071    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    6.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8892    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948    5.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0948    4.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106    6.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3072    3.5114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5271    5.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3106    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3072    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314    6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7307    3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  1  0  0  0
 24 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (551)
1936

>  <Formula> (551)
C21H22O9

>  <MolWeight> (551)
418.39398

>  <Cat> (551)
S3930

>  <Name> (551)
Liquiritin

>  <Synonyms> (551)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (551)
Others

>  <Form> (551)
free base

>  <CAS> (551)
551-15-5

>  <URL> (551)
http://www.selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    3.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7623    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    9.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    2.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7307    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    8.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2949    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0145    9.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   10.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 14 32  1  0  0  0  0
M  END
>  <Mol_ID> (552)
1937

>  <Formula> (552)
C21H22O11

>  <MolWeight> (552)
450.39278

>  <Cat> (552)
S3932

>  <Name> (552)
Astilbin

>  <Synonyms> (552)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (552)
Immunology & Inflammation related

>  <Form> (552)
free base

>  <CAS> (552)
29838-67-3

>  <URL> (552)
http://www.selleckchem.com/products/astilbin.html

$$$$
S3755 Betaine.cdx
csChFnd80/08032010512D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (553)
1940

>  <Formula> (553)
C5H11NO2

>  <MolWeight> (553)
117.14634

>  <Cat> (553)
S3755

>  <Name> (553)
Betaine

>  <Synonyms> (553)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (553)
Others

>  <Form> (553)
inner salt

>  <CAS> (553)
107-43-7

>  <URL> (553)
http://www.selleckchem.com/products/betaine.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/08032010512D

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5296    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7780    4.1614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9728    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9925    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492    3.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    3.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2956    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706    9.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    9.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    4.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1059    2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    3.4858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9306    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    2.0755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4826    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    4.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    2.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    2.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  1  0  0  0  0
  3 34  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  1  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  6  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 33  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (554)
1942

>  <Formula> (554)
C30H48O4

>  <MolWeight> (554)
472.69972

>  <Cat> (554)
S3837

>  <Name> (554)
Echinocystic acid

>  <Synonyms> (554)
N/A

>  <Target> (554)
Immunology & Inflammation

>  <Form> (554)
free base

>  <CAS> (554)
510-30-5

>  <URL> (554)
http://www.selleckchem.com/products/echinocystic-acid.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/08032010512D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4324    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3068    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (555)
1944

>  <Formula> (555)
C18H16O7

>  <MolWeight> (555)
344.31544

>  <Cat> (555)
S3846

>  <Name> (555)
Eupatilin

>  <Synonyms> (555)
NSC 122413

>  <Target> (555)
Others

>  <Form> (555)
free base

>  <CAS> (555)
22368-21-4

>  <URL> (555)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (556)
1945

>  <Formula> (556)
C10H12O4

>  <MolWeight> (556)
196.19988

>  <Cat> (556)
S3848

>  <Name> (556)
Hydroxytyrosol Acetate

>  <Synonyms> (556)
HTy-Ac

>  <Target> (556)
Others

>  <Form> (556)
free base

>  <CAS> (556)
69039-02-7

>  <URL> (556)
http://www.selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/08032010512D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.0513    4.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4356    4.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7071    3.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3133    5.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    3.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3077    5.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3503    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7139    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6921    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    3.6720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0100    4.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2159    4.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4036    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5729    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003    1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    5.8612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  0  0  0  0
  9 10  1  6  0  0  0
  9 26  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  6  0  0  0
 18 19  1  1  0  0  0
 19 24  2  0  0  0  0
  2 27  1  1  0  0  0
M  CFW  22 BOND_GSTEREO 5
M  END
>  <Mol_ID> (557)
1946

>  <Formula> (557)
C19H22O6

>  <MolWeight> (557)
346.37438

>  <Cat> (557)
S4766

>  <Name> (557)
Gibberellic acid

>  <Synonyms> (557)
Gibberellin, Gibberellin A3, GA3

>  <Target> (557)
Others

>  <Form> (557)
free base

>  <CAS> (557)
28281

>  <URL> (557)
http://www.selleckchem.com/products/gibberellic-acid.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/08032010512D

 72 78  0  0  0  0  0  0  0  0999 V2000
    6.0656    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6408    3.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    8.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    7.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0642    6.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4891    6.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4884    7.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    7.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019    5.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   13.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   12.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   10.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   10.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0618   10.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   12.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   13.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6049   12.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   13.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   14.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2724   14.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597   15.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8476   14.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   13.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6362   12.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2948   16.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7226   18.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322   18.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   19.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   20.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   16.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   14.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5678   15.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9448   16.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8408   15.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3598   13.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9829   13.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5019   12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979   11.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2559   12.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2178   15.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4257   17.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   18.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   13.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253    9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   16.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   15.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   17.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   11.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   11.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   15.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    9.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  6  0  0  0
 16 20  1  1  0  0  0
 15 21  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 23 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 53 54  1  0  0  0  0
 52 53  1  1  0  0  0
 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
 48 46  1  1  0  0  0
 40 46  1  0  0  0  0
 44 58  1  0  0  0  0
 34 40  1  0  0  0  0
 39 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 36 62  1  1  0  0  0
 25 63  1  1  0  0  0
 28 22  1  6  0  0  0
 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
 38 67  1  6  0  0  0
 27 68  1  6  0  0  0
 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
 13 71  1  1  0  0  0
  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (558)
1952

>  <Formula> (558)
C48H82O18

>  <MolWeight> (558)
947.15388

>  <Cat> (558)
S3811

>  <Name> (558)
Ginsenoside Re

>  <Synonyms> (558)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (558)
Others

>  <Form> (558)
free base

>  <CAS> (558)
52286-59-6

>  <URL> (558)
http://www.selleckchem.com/products/ginsenoside-re.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/08032010512D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (559)
1954

>  <Formula> (559)
C6H6O3

>  <MolWeight> (559)
126.11004

>  <Cat> (559)
S3885

>  <Name> (559)
Pyrogallol

>  <Synonyms> (559)
1,2,3-trihydroxybenzene

>  <Target> (559)
ROS

>  <Form> (559)
free base

>  <CAS> (559)
87-66-1

>  <URL> (559)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3890 Leonurine.cdx
csChFnd80/08032010512D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3471    4.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    4.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    4.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4972    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9223    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
 13  1  1  0  0  0  0
  2  8  2  0  0  0  0
  6  2  1  0  0  0  0
  2  7  1  0  0  0  0
  7  3  2  0  0  0  0
 15  3  1  0  0  0  0
  8  4  1  0  0  0  0
 14  4  1  0  0  0  0
  5 11  1  0  0  0  0
  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  6  1  0  0  0  0
 11 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 18 16  1  0  0  0  0
 17 21  1  0  0  0  0
 22 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (560)
1959

>  <Formula> (560)
C14H21N3O5

>  <MolWeight> (560)
311.33364

>  <Cat> (560)
S3890

>  <Name> (560)
Leonurine

>  <Synonyms> (560)
N/A

>  <Target> (560)
Others

>  <Form> (560)
free base

>  <CAS> (560)
24697-74-3

>  <URL> (560)
http://www.selleckchem.com/products/leonurine.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/08032010512D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    5.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (561)
1962

>  <Formula> (561)
C15H22O2

>  <MolWeight> (561)
234.33398

>  <Cat> (561)
S3874

>  <Name> (561)
Curcumenol

>  <Synonyms> (561)
N/A

>  <Target> (561)
NF-¦ÊB

>  <Form> (561)
free base

>  <CAS> (561)
19431-84-6

>  <URL> (561)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/08032010512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8567    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (562)
1966

>  <Formula> (562)
C10H8O4

>  <MolWeight> (562)
192.16812

>  <Cat> (562)
S3881

>  <Name> (562)
Scopoletin

>  <Synonyms> (562)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (562)
Immunology & Inflammation related

>  <Form> (562)
free base

>  <CAS> (562)
92-61-5

>  <URL> (562)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3883 Protopine.cdx
csChFnd80/08032010512D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (563)
1967

>  <Formula> (563)
C20H19NO5

>  <MolWeight> (563)
353.36856

>  <Cat> (563)
S3883

>  <Name> (563)
Protopine

>  <Synonyms> (563)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (563)
Calcium channel/Histamine Receptor

>  <Form> (563)
free base

>  <CAS> (563)
130-86-9

>  <URL> (563)
http://www.selleckchem.com/products/protopine.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (564)
1968

>  <Formula> (564)
C20H20NO4+

>  <MolWeight> (564)
338.3771

>  <Cat> (564)
S3884

>  <Name> (564)
Jatrorrhizine

>  <Synonyms> (564)
neprotin, Yatrorizine

>  <Target> (564)
AChE

>  <Form> (564)
free base

>  <CAS> (564)
3621-38-3

>  <URL> (564)
http://www.selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (565)
1969

>  <Formula> (565)
C16H18ClNO4

>  <MolWeight> (565)
323.77142

>  <Cat> (565)
S3800

>  <Name> (565)
Lycorine hydrochloride

>  <Synonyms> (565)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (565)
HCV proteases

>  <Form> (565)
hydrochloride

>  <CAS> (565)
2188-68-3

>  <URL> (565)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/08032010512D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (566)
1972

>  <Formula> (566)
C24H26O6

>  <MolWeight> (566)
410.45964

>  <Cat> (566)
S3804

>  <Name> (566)
Alpha-Mangostin

>  <Synonyms> (566)
N/A

>  <Target> (566)
Others

>  <Form> (566)
free base

>  <CAS> (566)
1551491

>  <URL> (566)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (567)
1974

>  <Formula> (567)
C19H18O11

>  <MolWeight> (567)
422.33962

>  <Cat> (567)
S3808

>  <Name> (567)
Mangiferin

>  <Synonyms> (567)
Alpizarin, Chinomin, Hedysarid

>  <Target> (567)
Others

>  <Form> (567)
free base

>  <CAS> (567)
4773-96-0

>  <URL> (567)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/08032010512D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    8.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4602    9.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   10.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    7.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2584    6.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480   10.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4779    8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    4.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    7.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1859    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4140   11.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9684   12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3011    9.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9715    4.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8384    6.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7011    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    4.9492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6317    7.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   13.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8692   13.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    5.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   12.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    6.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 55  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 56  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (568)
1980

>  <Formula> (568)
C41H68O14

>  <MolWeight> (568)
784.97022

>  <Cat> (568)
S3901

>  <Name> (568)
Astragaloside IV

>  <Synonyms> (568)
AST-IV, AS-IV

>  <Target> (568)
Others

>  <Form> (568)
free base

>  <CAS> (568)
84687-43-4

>  <URL> (568)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/08032010512D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (569)
1984

>  <Formula> (569)
C8H8O5

>  <MolWeight> (569)
184.14612

>  <Cat> (569)
S3790

>  <Name> (569)
Methyl gallate

>  <Synonyms> (569)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (569)
Immunology & Inflammation related

>  <Form> (569)
free base

>  <CAS> (569)
99-24-1

>  <URL> (569)
http://www.selleckchem.com/products/methyl-gallate.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (570)
1990

>  <Formula> (570)
C7H6O4

>  <MolWeight> (570)
154.12014

>  <Cat> (570)
S3799

>  <Name> (570)
Gentisic acid

>  <Synonyms> (570)
 DHB; 2,5-dihydroxybenzoic acid; 5-Hydroxysalicylic acid; Gentianic acid; Carboxyhydroquinone

>  <Target> (570)
Immunology & Inflammation related

>  <Form> (570)
free base

>  <CAS> (570)
490-79-9

>  <URL> (570)
http://www.selleckchem.com/products/gentisic-acid.html

$$$$
S3765 Picroside II.cdx
csChFnd80/08032010512D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.4409    5.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2212    7.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    6.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8450    5.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2705    3.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435    9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0934    8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4244   11.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4342    9.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7564    7.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4198    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8409    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4377    8.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    6.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0012    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1114    6.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7874    8.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    5.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1165    5.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142   10.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    4.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    9.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 16 12  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  1  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
  3 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (571)
1994

>  <Formula> (571)
C23H28O13

>  <MolWeight> (571)
512.46062

>  <Cat> (571)
S3765

>  <Name> (571)
Picroside II

>  <Synonyms> (571)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (571)
Immunology & Inflammation related

>  <Form> (571)
free base

>  <CAS> (571)
39012-20-9

>  <URL> (571)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S3926 Forsythin.cdx
csChFnd80/08032010512D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.2797    4.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3422    5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5584    4.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5807    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    4.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    6.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1962    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    7.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    8.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    7.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    9.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6220    2.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6209    4.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8350    2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8328    4.9046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0470    2.8055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8362    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0459    4.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8317    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2600    2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2578    4.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0436    7.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2173    3.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    6.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 37  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 22  1  6  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 30 32  1  0  0  0  0
 32 35  1  1  0  0  0
 33 36  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (572)
1997

>  <Formula> (572)
C27H34O11

>  <MolWeight> (572)
534.55226

>  <Cat> (572)
S3926

>  <Name> (572)
Forsythin

>  <Synonyms> (572)
Phillyrin

>  <Target> (572)
Others

>  <Form> (572)
free base

>  <CAS> (572)
487-41-2

>  <URL> (572)
http://www.selleckchem.com/products/forsythin.html

$$$$
LY2109761.cdx
csChFnd80/08032010512D

 33 38  0  0  0  0  0  0  0  0999 V2000
    4.1777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0190    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2272    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    7.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    3.8056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (573)
2002

>  <Formula> (573)
C26H27N5O2

>  <MolWeight> (573)
441.52488

>  <Cat> (573)
S2704

>  <Name> (573)
LY2109761

>  <Synonyms> (573)
N/A

>  <Target> (573)
TGF-beta/Smad

>  <Form> (573)
Free Base

>  <CAS> (573)
700874-71-1 

>  <URL> (573)
http://www.selleckchem.com/products/ly2109761.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/08032010512D

 44 38  0  0  0  0  0  0  0  0999 V2000
   10.7110    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4986    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862    4.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4986    5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7110    4.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9235    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737    5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1359    3.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7232    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9319    6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7206    7.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9330    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3291    7.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6134    7.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6034    6.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9972    5.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7885    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9999    2.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3914    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1259    2.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    4.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766    0.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    1.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    5.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    6.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    6.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713    5.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4986   -0.5886    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0986   -0.5886    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
  7  9  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (574)
2004

>  <Formula> (574)
C28H62Cl8N8

>  <MolWeight> (574)
794.46948

>  <Cat> (574)
S3013

>  <Name> (574)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (574)
AMD3100 

>  <Target> (574)
CXCR

>  <Form> (574)
Octahydrochloride 

>  <CAS> (574)
155148-31-5

>  <URL> (574)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
LY364947.cdx
csChFnd80/08032010512D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.2347    0.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    4.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 16  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (575)
2006

>  <Formula> (575)
C17H12N4

>  <MolWeight> (575)
272.30398

>  <Cat> (575)
S2805

>  <Name> (575)
LY364947

>  <Synonyms> (575)
N/A

>  <Target> (575)
TGF-beta/Smad

>  <Form> (575)
Free Base

>  <CAS> (575)
396129-53-6

>  <URL> (575)
http://www.selleckchem.com/products/ly364947.html

$$$$
Torin 1.cdx
csChFnd80/08032010512D

 45 51  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  2 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 20 25  1  0  0  0  0
 12 18  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 32  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 39 42  1  0  0  0  0
 29 36  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (576)
2008

>  <Formula> (576)
C35H28F3N5O2

>  <MolWeight> (576)
607.6243296

>  <Cat> (576)
S2827

>  <Name> (576)
Torin 1

>  <Synonyms> (576)
N/A 

>  <Target> (576)
mTOR

>  <Form> (576)
Free Base

>  <CAS> (576)
1222998-36-8

>  <URL> (576)
http://www.selleckchem.com/products/torin-1.html

$$$$
TG 100713.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8 18  1  0  0  0  0
  3 13  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (577)
2013

>  <Formula> (577)
C12H10N6O

>  <MolWeight> (577)
254.2474

>  <Cat> (577)
S2870

>  <Name> (577)
TG 100713

>  <Synonyms> (577)
N/A

>  <Target> (577)
PI3K

>  <Form> (577)
Free Base

>  <CAS> (577)
925705-73-3

>  <URL> (577)
http://www.selleckchem.com/products/tg-100713.html

$$$$
KY02111.cdx
csChFnd80/08032010512D

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.7779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4152    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 19 21  2  0  0  0  0
 23 25  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (578)
2016

>  <Formula> (578)
C18H17ClN2O3S

>  <MolWeight> (578)
376.85718

>  <Cat> (578)
S7096

>  <Name> (578)
KY02111

>  <Synonyms> (578)
N/A

>  <Target> (578)
Wnt/beta-catenin

>  <Form> (578)
Free Base

>  <CAS> (578)
1118807-13-8

>  <URL> (578)
https://www.selleckchem.com/products/ky02111.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (579)
2018

>  <Formula> (579)
C18H18N2O4

>  <MolWeight> (579)
326.34652

>  <Cat> (579)
S8043

>  <Name> (579)
Scriptaid 

>  <Synonyms> (579)
Scriptide, GCK 1026

>  <Target> (579)
HDAC

>  <Form> (579)
Free Base

>  <CAS> (579)
287383-59-9

>  <URL> (579)
https://www.selleckchem.com/products/scriptaid.html

$$$$
Batimastat (BB-94).cdx
csChFnd80/08032010512D

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    1.3361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    4.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233    6.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
  3 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  5  6  1  1  0  0  0
  7 24  2  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
>  <Mol_ID> (580)
2024

>  <Formula> (580)
C23H31N3O4S2

>  <MolWeight> (580)
477.63994

>  <Cat> (580)
S7155

>  <Name> (580)
Batimastat (BB-94)

>  <Synonyms> (580)
Batimastat

>  <Target> (580)
MMP

>  <Form> (580)
Free Base

>  <CAS> (580)
130370-60-4

>  <URL> (580)
https://www.selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/08032010512D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715    4.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5082    3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    1.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777    3.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041    5.4955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    6.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999    7.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8144    2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    8.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    8.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    9.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652   10.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6714    9.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    8.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611    7.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    9.6571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    9.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (581)
2025

>  <Formula> (581)
C20H28N4O4

>  <MolWeight> (581)
388.46072

>  <Cat> (581)
S7157

>  <Name> (581)
Ilomastat (GM6001, Galardin)

>  <Synonyms> (581)
N/A

>  <Target> (581)
MMP

>  <Form> (581)
Free Base

>  <CAS> (581)
142880-36-2

>  <URL> (581)
https://www.selleckchem.com/products/gm6001.html

$$$$
EPZ004777.cdx
csChFnd80/08032010512D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.4479    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    4.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127    3.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    4.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315    4.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8573    5.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1409    4.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6995    6.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8253    7.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159    7.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2667    5.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6017    5.1262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4153    6.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5831    7.3914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2552    6.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0047    8.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8152    6.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0453    3.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3326    9.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3211   10.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1725    9.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5507    8.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7574    9.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7459   10.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5277   11.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5162   12.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 23 19  1  1  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (582)
2026

>  <Formula> (582)
C28H41N7O4

>  <MolWeight> (582)
539.66964

>  <Cat> (582)
S7353

>  <Name> (582)
EPZ004777

>  <Synonyms> (582)
N/A

>  <Target> (582)
Histone Methyltransferase

>  <Form> (582)
Free Base

>  <CAS> (582)
1338466-77-5

>  <URL> (582)
https://www.selleckchem.com/products/epz004777.html

$$$$
XL888.cdx
csChFnd80/08032010512D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.2589   10.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    9.8845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   10.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   11.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   12.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693   11.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   12.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   14.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   11.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   10.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6484    7.1187    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3450    6.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9435    7.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271    8.4319    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6484    9.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5131    7.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9567    6.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    4.1872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762    2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8979    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108    5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8979    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849    5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762    6.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    6.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5283    5.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    7.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    3.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    2.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5283    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
  1 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (583)
2027

>  <Formula> (583)
C29H37N5O3

>  <MolWeight> (583)
503.63578

>  <Cat> (583)
S7122

>  <Name> (583)
XL888

>  <Synonyms> (583)
N/A

>  <Target> (583)
HSP (e.g. HSP90)

>  <Form> (583)
Free Base

>  <CAS> (583)
1149705-71-4

>  <URL> (583)
https://www.selleckchem.com/products/xl888.html

$$$$
CGK 733.cdx
csChFnd80/08032010512D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7903    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0903    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6742    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3742    5.7706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9742    8.1954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 24 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (584)
2030

>  <Formula> (584)
C23H18Cl3FN4O3S

>  <MolWeight> (584)
555.8364232

>  <Cat> (584)
S7136

>  <Name> (584)
CGK 733

>  <Synonyms> (584)
N/A

>  <Target> (584)
ATM/ATR

>  <Form> (584)
Free Base

>  <CAS> (584)
905973-89-9

>  <URL> (584)
http://www.selleckchem.com/products/cgk-733.html

$$$$
TCID.cdx
csChFnd80/08032010512D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  2  0  0  0  0
  6 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (585)
2035

>  <Formula> (585)
C9H2Cl4O2

>  <MolWeight> (585)
283.92298

>  <Cat> (585)
S7140

>  <Name> (585)
TCID

>  <Synonyms> (585)
UCH-L3 Inhibitor

>  <Target> (585)
DUB

>  <Form> (585)
Free Base

>  <CAS> (585)
30675-13-9

>  <URL> (585)
http://www.selleckchem.com/products/tcid.html

$$$$
IU1.cdx
csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521    4.1056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3521    2.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7215    3.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8679    4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5889    5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (586)
2037

>  <Formula> (586)
C18H21FN2O

>  <MolWeight> (586)
300.3705432

>  <Cat> (586)
S7134

>  <Name> (586)
IU1

>  <Synonyms> (586)
N/A

>  <Target> (586)
Proteasome

>  <Form> (586)
Free Base

>  <CAS> (586)
314245-33-5

>  <URL> (586)
http://www.selleckchem.com/products/iu1.html

$$$$
SANT-1.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.2364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    4.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    7.3324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    8.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   10.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   10.7263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    9.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    8.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   11.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   13.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   13.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   14.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   15.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   15.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (587)
2038

>  <Formula> (587)
C23H27N5

>  <MolWeight> (587)
373.49398

>  <Cat> (587)
S7092

>  <Name> (587)
SANT-1

>  <Synonyms> (587)
N/A

>  <Target> (587)
Smoothened

>  <Form> (587)
Free Base

>  <CAS> (587)
304909-07-7

>  <URL> (587)
http://www.selleckchem.com/products/sant-1.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/08032010512D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6275    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    3.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    8.2873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.3927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    8.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    8.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    7.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241   10.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    8.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    1.4433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    2.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (588)
2040

>  <Formula> (588)
C18H32ClN3O8P2

>  <MolWeight> (588)
515.862502

>  <Cat> (588)
S4157

>  <Name> (588)
Chloroquine Phosphate

>  <Synonyms> (588)
N/A

>  <Target> (588)
Others

>  <Form> (588)
Diphosphate

>  <CAS> (588)
50-63-5

>  <URL> (588)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
LDN-57444.cdx
csChFnd80/08032010512D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    8.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    9.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   11.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   10.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609   10.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    5.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    1.9126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.7503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (589)
2047

>  <Formula> (589)
C17H11Cl3N2O3

>  <MolWeight> (589)
397.63984

>  <Cat> (589)
S7135

>  <Name> (589)
LDN-57444

>  <Synonyms> (589)
N/A

>  <Target> (589)
Proteasome

>  <Form> (589)
Free Base

>  <CAS> (589)
668467-91-2

>  <URL> (589)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
RKI-1447.cdx
csChFnd80/08032010512D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    4.4834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    3.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684    4.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5415    3.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183    5.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645    4.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8377    4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2878    3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6609    3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5839    4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1338    5.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7607    5.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0568    6.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (590)
2048

>  <Formula> (590)
C16H14N4O2S

>  <MolWeight> (590)
326.37296

>  <Cat> (590)
S7195

>  <Name> (590)
RKI-1447

>  <Synonyms> (590)
N/A

>  <Target> (590)
ROCK

>  <Form> (590)
Free Base

>  <CAS> (590)
1342278-01-6

>  <URL> (590)
http://www.selleckchem.com/products/rki-1447.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.4834    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    7.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327    6.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    6.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    8.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    9.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    9.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    8.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (591)
2050

>  <Formula> (591)
C24H25ClN6O

>  <MolWeight> (591)
448.9479

>  <Cat> (591)
S7106

>  <Name> (591)
AZD3463

>  <Synonyms> (591)
N/A

>  <Target> (591)
ALK

>  <Form> (591)
Free Base

>  <CAS> (591)
1356962-20-3

>  <URL> (591)
http://www.selleckchem.com/products/azd3463.html

$$$$
P005091(P5091) .cdx
csChFnd80/08032010512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    6.0926    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5352    6.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    7.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9527    3.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1454    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (592)
2051

>  <Formula> (592)
C12H7Cl2NO3S2

>  <MolWeight> (592)
348.22488

>  <Cat> (592)
S7132

>  <Name> (592)
P5091 (P005091)

>  <Synonyms> (592)
N/A

>  <Target> (592)
DUB

>  <Form> (592)
Free Base

>  <CAS> (592)
882257-11-6

>  <URL> (592)
http://www.selleckchem.com/products/p5091-p005091.html

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
  4 10  1  6  0  0  0
  3 11  1  1  0  0  0
  2 12  1  6  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (593)
2055

>  <Formula> (593)
C20H22O9

>  <MolWeight> (593)
406.38328

>  <Cat> (593)
S3906

>  <Name> (593)
Astragalus polyphenols

>  <Synonyms> (593)
N/A

>  <Target> (593)
Immunology & Inflammation related

>  <Form> (593)
free base

>  <CAS> (593)
82373-94-2

>  <URL> (593)
http://www.selleckchem.com/products/astragalus-polyphenols.html

$$$$
S3909 Catalpol.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.7355    5.3729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7898    4.4419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3288    6.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2655    6.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    5.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533    5.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8065    3.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6696    6.4892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6621    6.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986    4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9846    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949    7.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989    3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    2.3776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6369    3.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    1.2677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2495    3.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9165    1.4965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    2.7926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6931    5.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    0.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    5.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167    3.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1636    5.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    8.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  1  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  1  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  8 13  1  1  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
  3 28  1  6  0  0  0
M  END
>  <Mol_ID> (594)
2058

>  <Formula> (594)
C15H22O10

>  <MolWeight> (594)
362.32918

>  <Cat> (594)
S3909

>  <Name> (594)
Catalpol

>  <Synonyms> (594)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (594)
Others

>  <Form> (594)
free base

>  <CAS> (594)
2415-24-9

>  <URL> (594)
http://www.selleckchem.com/products/catalpol.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/08032010512D

 81 88  0  0  0  0  0  0  0  0999 V2000
   13.1660    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    7.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9531    7.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1660   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6332    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997    9.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531    6.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7197    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    9.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6332   10.0040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023    6.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    7.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   12.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8359   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    6.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4450    4.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    4.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8359   12.1085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2523    5.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5091   12.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0696   12.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2922   13.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0498    6.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3638   14.1610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2823   12.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    5.8158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0184    7.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5859   14.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1890   14.8754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4540   12.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    4.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    6.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7227    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6099   16.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1765   16.3122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9828   14.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6253   12.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    3.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4889    7.9204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    5.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4351   16.9790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7970   16.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   17.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8278   12.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6253   10.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    4.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    2.1666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    8.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   10.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491   18.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0027   16.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    3.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6078    1.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8679    1.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2307   16.8945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3430    2.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1717    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4761   16.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399   18.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1717    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6380   16.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4418   18.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0372   18.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6209   18.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8085   16.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4658   20.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7919   18.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0190   16.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    7.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    5.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023   11.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1005   11.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 78  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 79  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 80  1  1  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 81  1  6  0  0  0
 21 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 29 25  1  1  0  0  0
 30 26  1  1  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  6  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  6  0  0  0
 36 43  2  0  0  0  0
 44 37  1  1  0  0  0
 38 45  1  0  0  0  0
 38 46  1  1  0  0  0
 39 47  1  1  0  0  0
 39 45  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  1  0  0  0
 41 48  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  1  0  0  0  0
 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
 49 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
 62 58  1  1  0  0  0
 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  6  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  0  0  0  0
 70 74  1  1  0  0  0
 71 75  1  1  0  0  0
 71 73  1  0  0  0  0
 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (595)
2062

>  <Formula> (595)
C54H92O23

>  <MolWeight> (595)
1109.29448

>  <Cat> (595)
S3924

>  <Name> (595)
Ginsenoside Rb1

>  <Synonyms> (595)
Gypenoside ¢ó

>  <Target> (595)
Others

>  <Form> (595)
free base

>  <CAS> (595)
41753-43-9

>  <URL> (595)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3862 Gallic acid trimethyl ether.cdx
csChFnd80/08032010512D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (596)
2064

>  <Formula> (596)
C10H12O5

>  <MolWeight> (596)
212.19928

>  <Cat> (596)
S3862

>  <Name> (596)
Gallic acid trimethyl ether

>  <Synonyms> (596)
Eudesmic acid; Tri-O-methylgallic acid; Benzoic acid; 3,4,5-Trimethoxybenzoic acid

>  <Target> (596)
Others

>  <Form> (596)
free base

>  <CAS> (596)
118-41-2

>  <URL> (596)
http://www.selleckchem.com/products/gallic-acid-trimethyl-ether.html

$$$$
S3868 Harmine.cdx
csChFnd80/08032010512D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (597)
2069

>  <Formula> (597)
C13H12N2O

>  <MolWeight> (597)
212.24718

>  <Cat> (597)
S3868

>  <Name> (597)
Harmine

>  <Synonyms> (597)
telepathine

>  <Target> (597)
PPAR¦Ã,MAO-A

>  <Form> (597)
free base

>  <CAS> (597)
442-51-3

>  <URL> (597)
http://www.selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6226    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (598)
2070

>  <Formula> (598)
C8H8O4

>  <MolWeight> (598)
168.14672

>  <Cat> (598)
S3869

>  <Name> (598)
Methyl protocatechuate

>  <Synonyms> (598)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (598)
Others

>  <Form> (598)
free base

>  <CAS> (598)
2150-43-8

>  <URL> (598)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/08032010512D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (599)
2071

>  <Formula> (599)
C7H14O6

>  <MolWeight> (599)
194.18246

>  <Cat> (599)
S3870

>  <Name> (599)
D-Pinitol

>  <Synonyms> (599)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (599)
Others

>  <Form> (599)
free base

>  <CAS> (599)
10284-63-6

>  <URL> (599)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3849 D-Galactose.cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (600)
2072

>  <Formula> (600)
C6H12O6

>  <MolWeight> (600)
180.15588

>  <Cat> (600)
S3849

>  <Name> (600)
D-Galactose

>  <Synonyms> (600)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (600)
Others

>  <Form> (600)
free base

>  <CAS> (600)
59-23-4

>  <URL> (600)
http://www.selleckchem.com/products/d-galactose.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/08032010512D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (601)
2078

>  <Formula> (601)
C7H8O2

>  <MolWeight> (601)
124.13722

>  <Cat> (601)
S3857

>  <Name> (601)
4-Hydroxybenzyl alcohol

>  <Synonyms> (601)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (601)
Others

>  <Form> (601)
free base

>  <CAS> (601)
623-05-2

>  <URL> (601)
http://www.selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8493    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (602)
2080

>  <Formula> (602)
C8H10O3

>  <MolWeight> (602)
154.1632

>  <Cat> (602)
S3859

>  <Name> (602)
Vanillyl Alcohol

>  <Synonyms> (602)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol

>  <Target> (602)
Others

>  <Form> (602)
free base

>  <CAS> (602)
498-00-0

>  <URL> (602)
http://www.selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/08032010512D

 38 43  0  0  0  0  0  0  0  0999 V2000
    1.2084    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6332    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8457    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    6.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250    4.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6021    6.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2357    6.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8202    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    7.9910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5453    7.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4998    8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8207    9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    9.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894    8.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597    9.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7192    6.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790    8.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    4.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    6.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    8.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  1  0  0  0
  2 19  1  1  0  0  0
  7 20  1  6  0  0  0
 11 21  1  6  0  0  0
 16 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 10 25  1  1  0  0  0
  5 25  1  1  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  4 35  1  6  0  0  0
  9 36  1  1  0  0  0
 17 37  1  6  0  0  0
 26 38  1  1  0  0  0
M  END
>  <Mol_ID> (603)
2081

>  <Formula> (603)
C30H50O5

>  <MolWeight> (603)
490.715

>  <Cat> (603)
S3894

>  <Name> (603)
Cycloastragenol

>  <Synonyms> (603)
Cyclogalegigenin, Astramembrangenin

>  <Target> (603)
telomerase

>  <Form> (603)
free base

>  <CAS> (603)
84605-18-5

>  <URL> (603)
http://www.selleckchem.com/products/cycloastragenol.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/08032010512D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (604)
2085

>  <Formula> (604)
C20H16N2O5

>  <MolWeight> (604)
364.35144

>  <Cat> (604)
S3898

>  <Name> (604)
Hydroxy Camptothecine

>  <Synonyms> (604)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (604)
DNA topoisomerase I

>  <Form> (604)
free base

>  <CAS> (604)
64439-81-2

>  <URL> (604)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3903 Lycorine.cdx
csChFnd80/08032010512D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (605)
2089

>  <Formula> (605)
C16H17NO4

>  <MolWeight> (605)
287.31048

>  <Cat> (605)
S3903

>  <Name> (605)
Lycorine

>  <Synonyms> (605)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (605)
acetylcholinesterase 

>  <Form> (605)
free base

>  <CAS> (605)
476-28-8

>  <URL> (605)
http://www.selleckchem.com/products/lycorine.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    6.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    3.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (606)
2091

>  <Formula> (606)
C20H30O3

>  <MolWeight> (606)
318.4504

>  <Cat> (606)
S3905

>  <Name> (606)
Iso-Steviol

>  <Synonyms> (606)
N/A

>  <Target> (606)
Others

>  <Form> (606)
free base

>  <CAS> (606)
27975-19-5

>  <URL> (606)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (607)
2093

>  <Formula> (607)
C10H12O2

>  <MolWeight> (607)
164.20108

>  <Cat> (607)
S4761

>  <Name> (607)
Thymoquinone

>  <Synonyms> (607)
N/A

>  <Target> (607)
Others

>  <Form> (607)
free base

>  <CAS> (607)
490-91-5

>  <URL> (607)
http://www.selleckchem.com/products/thymoquinone.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4232    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    5.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    5.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    4.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    2.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0610    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    3.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2715    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1853    2.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    3.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4338    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  6  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (608)
2095

>  <Formula> (608)
C22H22O11

>  <MolWeight> (608)
462.40348

>  <Cat> (608)
S3818

>  <Name> (608)
Tectoridin

>  <Synonyms> (608)
Shekanin

>  <Target> (608)
Others

>  <Form> (608)
free base

>  <CAS> (608)
611-40-5

>  <URL> (608)
http://www.selleckchem.com/products/tectoridin.html

$$$$
S4800 Daminozide.cdx
csChFnd80/08032010512D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (609)
2099

>  <Formula> (609)
C6H12N2O3

>  <MolWeight> (609)
160.17108

>  <Cat> (609)
S4800

>  <Name> (609)
Daminozide

>  <Synonyms> (609)
Aminozide, Succinic Acid

>  <Target> (609)
PHF8,KDM2A 

>  <Form> (609)
free base

>  <CAS> (609)
1596-84-5

>  <URL> (609)
http://www.selleckchem.com/products/daminozide.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/08032010512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4280    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    5.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (610)
2100

>  <Formula> (610)
C11H11NO2

>  <MolWeight> (610)
189.21054

>  <Cat> (610)
S4809

>  <Name> (610)
3-Indolepropionic acid

>  <Synonyms> (610)
 indole-3-propionic acid, Indolepropionic acid

>  <Target> (610)
Others

>  <Form> (610)
free base

>  <CAS> (610)
830-96-6

>  <URL> (610)
http://www.selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/08032010512D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4206    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    5.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    7.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    2.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    8.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    9.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (611)
2101

>  <Formula> (611)
C15H14O4

>  <MolWeight> (611)
258.26926

>  <Cat> (611)
S4779

>  <Name> (611)
Menadiol Diacetate

>  <Synonyms> (611)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (611)
Others

>  <Form> (611)
free base

>  <CAS> (611)
573-20-6

>  <URL> (611)
http://www.selleckchem.com/products/menadiol-diacetate.html

$$$$
S4782 5-methoxyflavone.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    6.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    6.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (612)
2104

>  <Formula> (612)
C16H12O3

>  <MolWeight> (612)
252.26468

>  <Cat> (612)
S4782

>  <Name> (612)
5-methoxyflavone

>  <Synonyms> (612)
N/A

>  <Target> (612)
DNA polymerase ¦Â

>  <Form> (612)
free base

>  <CAS> (612)
42079-78-7

>  <URL> (612)
http://www.selleckchem.com/products/5-methoxyflavone.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/08032010512D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (613)
2105

>  <Formula> (613)
C8H7NS

>  <MolWeight> (613)
149.21288

>  <Cat> (613)
S4783

>  <Name> (613)
Benzyl isothiocyanate

>  <Synonyms> (613)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (613)
Others

>  <Form> (613)
free base

>  <CAS> (613)
622-78-6

>  <URL> (613)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (614)
2110

>  <Formula> (614)
C10H12O2

>  <MolWeight> (614)
164.20108

>  <Cat> (614)
S4771

>  <Name> (614)
¦Â-thujaplicin

>  <Synonyms> (614)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (614)
Others

>  <Form> (614)
free base

>  <CAS> (614)
499-44-5

>  <URL> (614)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/08032010512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.4996    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9397    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (615)
2128

>  <Formula> (615)
C15H12O2

>  <MolWeight> (615)
224.25458

>  <Cat> (615)
S4763

>  <Name> (615)
4-Hydroxychalcone

>  <Synonyms> (615)
P-Cinnamoylphenol

>  <Target> (615)
Others

>  <Form> (615)
free base

>  <CAS> (615)
20426-12-4

>  <URL> (615)
http://www.selleckchem.com/products/4-hydroxychalcone.html

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    6.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    4.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (616)
2130

>  <Formula> (616)
C9H10O4

>  <MolWeight> (616)
182.1733

>  <Cat> (616)
S4765

>  <Name> (616)
Syringaldehyde

>  <Synonyms> (616)
Syringic aldehyde

>  <Target> (616)
Others

>  <Form> (616)
free base

>  <CAS> (616)
134-96-3

>  <URL> (616)
http://www.selleckchem.com/products/syringaldehyde.html

$$$$
S3967 Flavone.cdx
csChFnd80/08032010512D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (617)
2137

>  <Formula> (617)
C15H10O2

>  <MolWeight> (617)
222.2387

>  <Cat> (617)
S3967

>  <Name> (617)
Flavone

>  <Synonyms> (617)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (617)
Others

>  <Form> (617)
free base

>  <CAS> (617)
525-82-6

>  <URL> (617)
http://www.selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    3.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (618)
2138

>  <Formula> (618)
C7H6O4

>  <MolWeight> (618)
154.12014

>  <Cat> (618)
S3975

>  <Name> (618)
Protocatechuic acid

>  <Synonyms> (618)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (618)
Others

>  <Form> (618)
free base

>  <CAS> (618)
99-50-3

>  <URL> (618)
http://www.selleckchem.com/products/protocatechuic-acid.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6436    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (619)
2142

>  <Formula> (619)
C8H11NO3

>  <MolWeight> (619)
169.17784

>  <Cat> (619)
S3980

>  <Name> (619)
Pyridoxine

>  <Synonyms> (619)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (619)
Others

>  <Form> (619)
free base

>  <CAS> (619)
65-23-6

>  <URL> (619)
http://www.selleckchem.com/products/pyridoxine.html

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    6.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (620)
2155

>  <Formula> (620)
C10H12O4

>  <MolWeight> (620)
196.19988

>  <Cat> (620)
S3993

>  <Name> (620)
Ethyl Vanillate

>  <Synonyms> (620)
Bourbonal, Ethylprotal

>  <Target> (620)
Others

>  <Form> (620)
free base

>  <CAS> (620)
617-05-0

>  <URL> (620)
http://www.selleckchem.com/products/ethylvanillate.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (621)
2158

>  <Formula> (621)
C8H14O2S2

>  <MolWeight> (621)
206.32556

>  <Cat> (621)
S3996

>  <Name> (621)
Thioctic acid

>  <Synonyms> (621)
DL-¦Á-Lipoic Acid

>  <Target> (621)
Others

>  <Form> (621)
free base

>  <CAS> (621)
1077-28-7

>  <URL> (621)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (622)
2160

>  <Formula> (622)
C8H14O2S2

>  <MolWeight> (622)
206.32556

>  <Cat> (622)
S3998

>  <Name> (622)
(+)-¦Á-Lipoic acid

>  <Synonyms> (622)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (622)
Others

>  <Form> (622)
free base

>  <CAS> (622)
1200-22-2

>  <URL> (622)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/08032010512D

 51 55  0  0  0  0  0  0  0  0999 V2000
   11.6416    9.7408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2495    9.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    8.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946    6.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2898    8.1644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3488    9.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    8.6239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2150    7.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    9.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556   10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   11.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534   12.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   13.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   12.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   13.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   12.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   10.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   11.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   14.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367   15.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    5.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    4.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461    4.5373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9182    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1960    3.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5593    5.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    3.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    3.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5064    7.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0294    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0005    9.4040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7373   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3458    9.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3357    8.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948   11.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756   11.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   13.1497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6938   13.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4872   13.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1862   14.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9674   15.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5707   15.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  2  0  0  0  0
 14 19  1  0  0  0  0
 20 21  1  0  0  0  0
 13 20  1  0  0  0  0
 17 22  1  0  0  0  0
  9 10  1  0  0  0  0
  7  9  1  6  0  0  0
 25 24  1  0  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
 31 32  2  0  0  0  0
 34 35  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 31 33  1  0  0  0  0
 24 31  1  0  0  0  0
  4 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3 38  2  0  0  0  0
  1 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40  1  1  0  0  0  0
  1 41  1  6  0  0  0
 40 42  1  1  0  0  0
 42 43  2  0  0  0  0
 41 44  1  0  0  0  0
 41 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 49  1  0  0  0  0
M  END
>  <Mol_ID> (623)
2167

>  <Formula> (623)
C35H46ClN5O9S

>  <MolWeight> (623)
748.28584

>  <Cat> (623)
S4935

>  <Name> (623)
Asunaprevir

>  <Synonyms> (623)
BMS-650032

>  <Target> (623)
hepatitis C virus enzyme serine protease NS

>  <Form> (623)
free base

>  <CAS> (623)
630420-16-5

>  <URL> (623)
http://www.selleckchem.com/products/asunaprevir.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/08032010512D

 55 61  0  0  0  0  0  0  0  0999 V2000
   10.8188    8.4683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4344    8.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    9.4656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5778   10.6781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4731   12.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027   13.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927   14.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3304   14.7234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7329   14.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8897   13.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5897   12.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6942   11.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1646    9.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1746    8.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3406   15.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084   10.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    8.9947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3409    8.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020   15.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842   14.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020   16.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0887   12.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230    7.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    7.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    8.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.0949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    6.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    6.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5534    4.6643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208    2.7025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7901    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901    3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3596    1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7519    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870   17.1310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859   18.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   15.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745   17.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737   17.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   19.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449    8.0757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9560   16.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575   11.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  7 19  1  1  0  0  0
  5 22  2  0  0  0  0
  2 23  2  0  0  0  0
  1 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 26 35  2  0  0  0  0
 30 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 39 41  1  0  0  0  0
 27 37  1  0  0  0  0
 34 44  1  0  0  0  0
 45 46  1  0  0  0  0
 33 45  1  0  0  0  0
 25 29  1  0  0  0  0
 17 25  1  6  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 52  1  0  0  0  0
 47 50  1  0  0  0  0
 21 47  1  0  0  0  0
  3 53  1  1  0  0  0
  8 54  1  6  0  0  0
  4 55  1  6  0  0  0
M  END
>  <Mol_ID> (624)
2169

>  <Formula> (624)
C38H47N5O7S2

>  <MolWeight> (624)
749.93908

>  <Cat> (624)
S5015

>  <Name> (624)
TMC-435, TMC-435350

>  <Synonyms> (624)
TMC-435, TMC-435350

>  <Target> (624)
HCV NS3/4A protease

>  <Form> (624)
free base

>  <CAS> (624)
923604-59-5

>  <URL> (624)
http://www.selleckchem.com/products/simeprevir.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/08032010512D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.9322    7.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0428    6.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961    7.2883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7975    8.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3978    8.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4202    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    3.5015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6227    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8257    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0422    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0415    3.4869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0702    6.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    5.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    5.5676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2591    4.1732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5806    3.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    4.8471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6057    5.9842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6161    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    6.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720    7.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    2.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276    4.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    0.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5163    6.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7726    5.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4054    7.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8215    7.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    4.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124    4.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 22  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  6  0  0  0
  2  3  1  0  0  0  0
  3 31  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  1  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  1  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  6  0  0  0
 12 13  1  0  0  0  0
 12 36  1  6  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  1  0  0  0
 15 27  1  1  0  0  0
 15 19  1  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 18 24  1  1  0  0  0
 19 20  1  0  0  0  0
 19 26  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 21 38  1  1  0  0  0
 22 37  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (625)
2173

>  <Formula> (625)
C30H50O5

>  <MolWeight> (625)
490.715

>  <Cat> (625)
S4981

>  <Name> (625)
Cyclogalegenol

>  <Synonyms> (625)
Astramembrangenin, Cyclosieversigenin

>  <Target> (625)
Telomerase

>  <CAS> (625)
78574-94-4

>  <URL> (625)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S3843 Madecassoside.cdx
csChFnd80/08032010512D

 71 78  0  0  0  0  0  0  0  0999 V2000
    9.6787   16.8703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4117   17.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6787   15.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807   16.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   17.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   16.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117   18.9719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4117   14.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7302   14.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359   16.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   18.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   15.4482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   17.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787   19.6574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3087   19.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9419   14.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   14.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4072   14.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   16.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787   21.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9419   12.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1526   14.7113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8571   15.4482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   13.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   16.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1601   11.9054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3673   14.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1526   16.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   14.7739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8571   12.6355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1601   10.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3739   12.6062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5774   14.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   13.3465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515   15.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   16.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   11.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9500    9.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5833   11.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   12.6355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2258   14.7739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9500    8.4090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2258   13.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   15.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1633    7.7085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   12.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351    6.3088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1633    6.3116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3787    8.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467    5.6092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5170    5.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    5.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467    4.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003    6.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7343    3.5075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7343    2.1018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5218    4.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5156    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9465    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    3.5115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2888    2.1065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5156    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007    4.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    1.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   14.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   12.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389   18.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   11.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   11.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   10.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 68  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 12  1  0  0  0  0
 16  9  1  1  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  6  0  0  0
 23 29  1  0  0  0  0
 23 66  1  6  0  0  0
 24 30  1  0  0  0  0
 26 31  1  1  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 27 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  1  0  0  0
 30 37  1  1  0  0  0
 30 34  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  6  0  0  0
 34 40  1  0  0  0  0
 34 67  1  6  0  0  0
 35 41  1  0  0  0  0
 42 38  1  1  0  0  0
 40 43  1  0  0  0  0
 40 69  1  6  0  0  0
 40 70  1  1  0  0  0
 41 44  1  6  0  0  0
 41 43  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  1  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  1  0  0  0
 57 59  1  0  0  0  0
 57 60  1  6  0  0  0
 58 61  1  0  0  0  0
 59 62  1  0  0  0  0
 59 63  1  6  0  0  0
 61 64  1  6  0  0  0
 61 62  1  0  0  0  0
 62 65  1  1  0  0  0
 69 71  1  0  0  0  0
M  END
>  <Mol_ID> (626)
2175

>  <Formula> (626)
C48H78O20

>  <MolWeight> (626)
975.12092

>  <Cat> (626)
S3843

>  <Name> (626)
Madecassoside

>  <Synonyms> (626)
Asiaticoside A

>  <Target> (626)
Others

>  <Form> (626)
free base
free base
free bas

>  <CAS> (626)
34540-22-2

>  <URL> (626)
http://selleckchem.com/products/madecassoside.html

$$$$
S4990 TBHQ.cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (627)
2181

>  <Formula> (627)
C10H14O2

>  <MolWeight> (627)
166.21696

>  <Cat> (627)
S4990

>  <Name> (627)
TBHQ

>  <Synonyms> (627)
Tert-butylhydroquinone

>  <Target> (627)
Nrf2

>  <Form> (627)
free base

>  <CAS> (627)
1948-33-0

>  <URL> (627)
http://selleckchem.com/products/tbhq.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/08032010512D

 29 29  0  0  0  0  0  0  0  0999 V2000
   22.1836    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1836    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3960    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5463    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3339    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4841    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (628)
2200

>  <Formula> (628)
C21H27Cl3N2O3

>  <MolWeight> (628)
461.80968

>  <Cat> (628)
S4849

>  <Name> (628)
Levocetirizine Dihydrochloride

>  <Synonyms> (628)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (628)
Histamine Receptor

>  <Form> (628)
dihydrochloride 

>  <CAS> (628)
130018-87-0

>  <URL> (628)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4863 4-Hydroxyphenylacetic acid.cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6234    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    2.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    0.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (629)
2203

>  <Formula> (629)
C8H8O3

>  <MolWeight> (629)
152.14732

>  <Cat> (629)
S4863

>  <Name> (629)
4-Hydroxyphenylacetic acid

>  <Synonyms> (629)
p-Hydroxyphenylacetic acid, parahydroxy phenylacetate

>  <Target> (629)
Others

>  <Form> (629)
free base

>  <CAS> (629)
156-38-7

>  <URL> (629)
http://selleckchem.com/products/4-hydroxyphenylacetic-acid.html

$$$$
S4940 Maltol.cdx
csChFnd80/08032010512D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4239    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (630)
2210

>  <Formula> (630)
C6H6O3

>  <MolWeight> (630)
126.11004

>  <Cat> (630)
S4940

>  <Name> (630)
Maltol

>  <Synonyms> (630)
Larixinic acid, Palatone, Veltol

>  <Target> (630)
Others

>  <CAS> (630)
118-71-8

>  <URL> (630)
http://selleckchem.com/products/maltol.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/08032010512D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773    5.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9461    6.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8852    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    9.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 16  1  1  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 42  1  6  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  3 43  1  6  0  0  0
 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 41  1  6  0  0  0
 20  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
  8 17  1  1  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 12 10  1  0  0  0  0
 24 10  2  0  0  0  0
 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (631)
2216

>  <Formula> (631)
C32H40O8

>  <MolWeight> (631)
552.6552

>  <Cat> (631)
S3832

>  <Name> (631)
Euphorbiasteroid

>  <Synonyms> (631)
Euphorbia factor L1

>  <Target> (631)
Others

>  <Form> (631)
free base

>  <CAS> (631)
28649-59-4

>  <URL> (631)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4964 Lactobionic acid.cdx
csChFnd80/08032010512D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8530    5.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8530    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0655    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6406    3.5290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6406    7.7290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4282    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    4.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    2.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4282    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    8.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    3.5110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4232    1.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8511    1.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    9.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    2.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 22  1  1  0  0  0
 16 20  1  0  0  0  0
 20 23  1  1  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (632)
2249

>  <Formula> (632)
C12H22O12

>  <MolWeight> (632)
358.29588

>  <Cat> (632)
S4964

>  <Name> (632)
Lactobionic acid

>  <Synonyms> (632)
Galactosylgluconic acid

>  <Target> (632)
Others

>  <CAS> (632)
96-82-2

>  <URL> (632)
http://selleckchem.com/products/lactobionic-acid.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/08032010512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (633)
2251

>  <Formula> (633)
C10H8O4

>  <MolWeight> (633)
192.16812

>  <Cat> (633)
S4966

>  <Name> (633)
4-Methylesculetin

>  <Synonyms> (633)
N/A

>  <Target> (633)
Immunology & Inflammation related

>  <Form> (633)
free base

>  <CAS> (633)
529-84-0

>  <URL> (633)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/08032010512D

 45 49  0  0  0  0  0  0  0  0999 V2000
   12.3119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.8000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  2  0  0  0  0
 12 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 12  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 28 42  1  0  0  0  0
 34 45  2  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (634)
2254

>  <Formula> (634)
C34H38N3O7P

>  <MolWeight> (634)
631.655181

>  <Cat> (634)
S4977

>  <Name> (634)
Efonidipine

>  <Synonyms> (634)
NZ-105

>  <Target> (634)
Calcium Channel

>  <Form> (634)
free base

>  <CAS> (634)
111011-63-3

>  <URL> (634)
http://selleckchem.com/products/efonidipine.html

$$$$
S5017 Oxyclozanide.cdx
csChFnd80/08032010512D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6446    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695    3.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    5.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    5.6026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2008    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4907    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4907    2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9126    3.5029    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.6970    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (635)
2255

>  <Formula> (635)
C13H6Cl5NO3

>  <MolWeight> (635)
401.45664

>  <Cat> (635)
S5017

>  <Name> (635)
Oxyclozanide

>  <Synonyms> (635)
Oxiclozanidum, Zanil, Oxyclozanid, Zanilox

>  <Target> (635)
Anti-infection

>  <Form> (635)
free base

>  <CAS> (635)
2277-92-1

>  <URL> (635)
http://selleckchem.com/products/oxyclozanide.html

$$$$
S4866 Nicarbazin.cdx
csChFnd80/08032010512D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5492    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.7540    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5223    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9847    2.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7540    4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5208    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9823    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7512    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3083    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1947    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (636)
2262

>  <Formula> (636)
C19H18N6O6

>  <MolWeight> (636)
426.38282

>  <Cat> (636)
S4866

>  <Name> (636)
Nicarbazin

>  <Synonyms> (636)
N/A

>  <Target> (636)
Anti-infection

>  <Form> (636)
salt

>  <CAS> (636)
330-95-0

>  <URL> (636)
http://selleckchem.com/products/nicarbazin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/08032010512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.2689    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9281    4.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (637)
2263

>  <Formula> (637)
C15H12O2

>  <MolWeight> (637)
224.25458

>  <Cat> (637)
S4937

>  <Name> (637)
4'-Hydroxychalcone

>  <Synonyms> (637)
P-Cinnamoylphenol

>  <Target> (637)
Others

>  <Form> (637)
free base

>  <CAS> (637)
2657-25-2

>  <URL> (637)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
Sodium valproate.cdx
csChFnd80/08032010512D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (638)
2268

>  <Formula> (638)
C8H15NaO2

>  <MolWeight> (638)
166.19327

>  <Cat> (638)
S1168

>  <Name> (638)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (638)
N/A 

>  <Target> (638)
GABA Receptor, HDAC

>  <CAS> (638)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (638)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/08032010512D

 68 74  0  0  0  0  0  0  0  0999 V2000
    6.9238    8.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0285    9.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6762    9.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9525    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   10.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475   11.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3238    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    8.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    8.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6762   11.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    6.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3713   11.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8666   11.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2000   10.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    7.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    9.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   10.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    4.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   13.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8666   13.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    6.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    9.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4000   14.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4478   13.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    7.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0476    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3620    4.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   15.7428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2954   12.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    6.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    1.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192    1.3717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2001    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4478   15.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6475   12.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2001    1.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    4.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1525   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0000   16.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6477   11.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4285    1.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    1.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4953   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6000   16.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   19.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9905   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2856   10.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4285    4.1907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6191    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2475   19.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0954   18.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6191    3.5811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4285    5.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7999    4.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    8.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285   12.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    6.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430   12.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191    4.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 64  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 65  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 18  1  6  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 14  1  1  0  0  0
 13 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 66  1  6  0  0  0
 16 22  1  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 26  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  1  0  0  0
 31 24  1  1  0  0  0
 25 32  1  0  0  0  0
 26 33  1  1  0  0  0
 29 34  1  6  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 40 34  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  1  0  0  0
 36 43  1  1  0  0  0
 36 41  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  6  0  0  0
 39 47  2  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  1  0  0  0
 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 52 59  1  6  0  0  0
 53 60  1  0  0  0  0
 57 61  1  0  0  0  0
 57 62  1  1  0  0  0
 58 61  1  0  0  0  0
 61 63  1  6  0  0  0
 19 67  1  6  0  0  0
 48 68  1  6  0  0  0
M  END
>  <Mol_ID> (639)
2271

>  <Formula> (639)
C47H80O18

>  <MolWeight> (639)
933.1273

>  <Cat> (639)
S3785

>  <Name> (639)
Notoginsenoside R1

>  <Synonyms> (639)
Sanchinoside R1

>  <Target> (639)
Others

>  <Form> (639)
free base

>  <CAS> (639)
80418-24-2

>  <URL> (639)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6376    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    5.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    3.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (640)
2272

>  <Formula> (640)
C7H6O3

>  <MolWeight> (640)
138.12074

>  <Cat> (640)
S3952

>  <Name> (640)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (640)
protocatechuic aldehyde

>  <Target> (640)
Others

>  <Form> (640)
free base

>  <CAS> (640)
139-85-5

>  <URL> (640)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/08032010512D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4262    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (641)
2274

>  <Formula> (641)
C9H10O4

>  <MolWeight> (641)
182.1733

>  <Cat> (641)
S3969

>  <Name> (641)
Veratric acid

>  <Synonyms> (641)
3,4-Dimethoxybenzoic acid

>  <Target> (641)
Immunology & Inflammation related

>  <Form> (641)
free base

>  <CAS> (641)
34152

>  <URL> (641)
http://selleckchem.com/products/veratric-acid.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/08032010512D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.1148    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    3.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    5.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    5.6707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    7.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    7.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    7.5316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    8.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    9.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982    9.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    8.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226    7.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    7.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026    6.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560    8.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446    7.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934    9.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0536   10.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   10.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    9.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    8.8724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7283    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5283    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (642)
2285

>  <Formula> (642)
C19H19ClN6O4S3

>  <MolWeight> (642)
527.03996

>  <Cat> (642)
S1154

>  <Name> (642)
SNS-314 Mesylate

>  <Synonyms> (642)
N/A

>  <Target> (642)
Aurora Kinase

>  <Form> (642)
Mesylate

>  <CAS> (642)
1146618-41-8

>  <URL> (642)
http://www.selleckchem.com/products/SNS-314.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/08032010512D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 14 19  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (643)
2286

>  <Formula> (643)
C18H21N5O2

>  <MolWeight> (643)
339.39164

>  <Cat> (643)
S2868

>  <Name> (643)
Alogliptin£¨SYR-322£©

>  <Synonyms> (643)
N/A

>  <Target> (643)
DPP-4

>  <Form> (643)
Free Base

>  <CAS> (643)
850649-61-5

>  <URL> (643)
http://www.selleckchem.com/products/alogliptin-syr-322.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (644)
2288

>  <Formula> (644)
C15H14O6

>  <MolWeight> (644)
290.26806

>  <Cat> (644)
S4722

>  <Name> (644)
(+)-Catechin

>  <Synonyms> (644)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (644)
Others

>  <Form> (644)
Free Base

>  <CAS> (644)
154-23-4

>  <URL> (644)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5771    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    2.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5771    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.8930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2423    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4401    0.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    4.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4211    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    7.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    7.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (645)
2289

>  <Formula> (645)
C21H18O12

>  <MolWeight> (645)
462.36042

>  <Cat> (645)
S3810

>  <Name> (645)
Scutellarin

>  <Synonyms> (645)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (645)
Others

>  <Form> (645)
free base

>  <CAS> (645)
27740-01-8

>  <URL> (645)
http://www.selleckchem.com/products/scutellarin.html

$$$$
S7448.cdx
csChFnd80/08032010512D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.3422    1.9652    0.0000 Ru  0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    4.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    2.9551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    0.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.5652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2669    2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7095    3.9930    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  1  0  0  0
  4  5  2  0  0  0  0
  1  6  1  6  0  0  0
  6  7  2  0  0  0  0
  1  8  1  6  0  0  0
  1  9  1  1  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
A   14
;
M  END
>  <Mol_ID> (646)
2291

>  <Formula> (646)
C5H6ClNO5RRu

>  <MolWeight> (646)
296.62784

>  <Cat> (646)
S7448

>  <Name> (646)
CORM-3

>  <Synonyms> (646)
N/A

>  <Target> (646)
Immunology & Inflammation related

>  <Form> (646)
Complex

>  <CAS> (646)
475473-26-8

>  <URL> (646)
http://www.selleckchem.com/products/corm-3.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8114    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3865    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2990    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   17.9990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (647)
2297

>  <Formula> (647)
C21H46NO4P

>  <MolWeight> (647)
407.568001

>  <Cat> (647)
S3056

>  <Name> (647)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (647)
N/A

>  <Target> (647)
Akt

>  <Form> (647)
Free Base

>  <CAS> (647)
58066-85-6

>  <URL> (647)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/08032010512D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 14 19  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (648)
2300

>  <Formula> (648)
C18H21N5O2

>  <MolWeight> (648)
339.39164

>  <Cat> (648)
S5365

>  <Name> (648)
Alogliptin

>  <CAS> (648)
850649-61-5

$$$$
NU7026.cdx
csChFnd80/08032010512D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.8637    4.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    4.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    6.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    9.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    6.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    6.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    8.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  4  1  0  0  0  0
  9  5  1  0  0  0  0
  6  5  1  0  0  0  0
 10  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 11  8  2  0  0  0  0
 16  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 19 11  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (649)
2302

>  <Formula> (649)
C17H15NO3

>  <MolWeight> (649)
281.3059

>  <Cat> (649)
S2893

>  <Name> (649)
NU7026

>  <Synonyms> (649)
N/A

>  <Target> (649)
DNA-PK

>  <Form> (649)
Free Base

>  <CAS> (649)
154447-35-5

>  <URL> (649)
http://www.selleckchem.com/products/nu7026.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/08032010512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4641    2.6922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.5249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2870    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 15  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
>  <Mol_ID> (650)
2317

>  <Formula> (650)
C11H6F3NO2S

>  <MolWeight> (650)
273.2310496

>  <Cat> (650)
S8005

>  <Name> (650)
SMI-4a

>  <Synonyms> (650)
N/A

>  <Target> (650)
Pim

>  <Form> (650)
Free Base

>  <CAS> (650)
438190-29-5

>  <URL> (650)
http://www.selleckchem.com/products/smi-4a.html

$$$$
VE-821.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 19 22  1  0  0  0  0
  6 16  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (651)
2318

>  <Formula> (651)
C18H16N4O3S

>  <MolWeight> (651)
368.40964

>  <Cat> (651)
S8007

>  <Name> (651)
VE-821

>  <Synonyms> (651)
N/A

>  <Target> (651)
ATM/ATR

>  <Form> (651)
Free Base

>  <CAS> (651)
1232410-49-9

>  <URL> (651)
http://www.selleckchem.com/products/ve-821.html

$$$$
GSK2636771.cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6458    9.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    7.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    9.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    9.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    7.3683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2409    8.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    9.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6409    8.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8478    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056    5.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156    4.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2202    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5725    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    0.9899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449    1.7146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    7.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   11.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   12.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   12.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
>  <Mol_ID> (652)
2321

>  <Formula> (652)
C22H22F3N3O3

>  <MolWeight> (652)
433.4235896

>  <Cat> (652)
S8002

>  <Name> (652)
GSK2636771

>  <Synonyms> (652)
N/A

>  <Target> (652)
PI3K

>  <Form> (652)
Free Base

>  <CAS> (652)
1372540-25-4

>  <URL> (652)
http://www.selleckchem.com/products/gsk2636771.html

$$$$
ACY-1215.cdx
csChFnd80/08032010512D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (653)
2322

>  <Formula> (653)
C24H27N5O3

>  <MolWeight> (653)
433.50288

>  <Cat> (653)
S8001

>  <Name> (653)
ACY-1215

>  <Synonyms> (653)
N/A

>  <Target> (653)
HDAC

>  <Form> (653)
Free Base

>  <CAS> (653)
1316214-52-4

>  <URL> (653)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (654)
2323

>  <Formula> (654)
C18H16ClN3O2

>  <MolWeight> (654)
341.79154

>  <Cat> (654)
S8003

>  <Name> (654)
PQ 401

>  <Synonyms> (654)
N/A

>  <Target> (654)
IGF-1R

>  <Form> (654)
Free Base

>  <CAS> (654)
196868-63-0

>  <URL> (654)
http://www.selleckchem.com/products/pq-401.html

$$$$
Tenovin-1.cdx
csChFnd80/08032010512D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 15  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (655)
2324

>  <Formula> (655)
C20H23N3O2S

>  <MolWeight> (655)
369.48052

>  <Cat> (655)
S8000

>  <Name> (655)
Tenovin-1

>  <Synonyms> (655)
N/A

>  <Target> (655)
p53

>  <Form> (655)
Free Base

>  <CAS> (655)
380315-80-0

>  <URL> (655)
http://www.selleckchem.com/products/tenovin-1.html

$$$$
AZD5363.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.6935    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724    9.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148    7.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2374    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2374    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    8.9018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9938   10.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   11.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    8.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    7.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    7.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    8.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    9.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    9.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5934    8.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   12.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 17 18  2  0  0  0  0
 16 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
  1 14  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 19 22  1  0  0  0  0
  9 19  1  0  0  0  0
  4 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
>  <Mol_ID> (656)
2334

>  <Formula> (656)
C21H25ClN6O2

>  <MolWeight> (656)
428.9152

>  <Cat> (656)
S8019

>  <Name> (656)
AZD5363

>  <Synonyms> (656)
N/A

>  <Target> (656)
Akt

>  <Form> (656)
Free Base

>  <CAS> (656)
1143532-39-1

>  <URL> (656)
http://www.selleckchem.com/products/azd5363.html

$$$$
Plerixafor.cdx
csChFnd80/08032010512D

 36 38  0  0  0  0  0  0  0  0999 V2000
   12.2008    4.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    6.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8539    6.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0880   10.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4685    8.0948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    2.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    4.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0013    3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    6.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    4.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    6.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    6.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6326    6.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6707    3.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    6.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4362    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    6.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6367    4.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6858   10.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6468    8.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8802   10.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6374    5.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901    4.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2632    5.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4296    6.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193    2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8546    8.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1155    8.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 18  1  1  0  0  0  0
 30  1  1  0  0  0  0
  2 10  1  0  0  0  0
 17  2  1  0  0  0  0
 29  2  1  0  0  0  0
  3 26  1  0  0  0  0
 35  3  1  0  0  0  0
  4 25  1  0  0  0  0
 36  4  1  0  0  0  0
  5 32  1  0  0  0  0
 23  5  1  0  0  0  0
  6 31  1  0  0  0  0
 24  6  1  0  0  0  0
  7 28  1  0  0  0  0
 34  7  1  0  0  0  0
  8 27  1  0  0  0  0
 33  8  1  0  0  0  0
 11  9  1  0  0  0  0
 10 12  1  0  0  0  0
 13 11  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  1  0  0  0  0
 26 20  1  0  0  0  0
 21 23  1  0  0  0  0
 25 21  1  0  0  0  0
 22 24  1  0  0  0  0
 27 22  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (657)
2337

>  <Formula> (657)
C28H54N8

>  <MolWeight> (657)
502.78196

>  <Cat> (657)
S8030

>  <Name> (657)
Plerixafor

>  <Synonyms> (657)
N/A

>  <Target> (657)
CXCR

>  <Form> (657)
Free Base

>  <CAS> (657)
110078-46-1

>  <URL> (657)
http://www.selleckchem.com/products/plerixafor.html

$$$$
IPI-145.cdx
csChFnd80/08032010512D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  6 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 27  1  0  0  0  0
M  END
>  <Mol_ID> (658)
2341

>  <Formula> (658)
C22H17ClN6O

>  <MolWeight> (658)
416.86298

>  <Cat> (658)
S7028

>  <Name> (658)
Duvelisib (IPI-145, INK1197)

>  <Synonyms> (658)
N/A

>  <Target> (658)
PI3K

>  <Form> (658)
Free Base

>  <CAS> (658)
1201438-56-3

>  <URL> (658)
http://www.selleckchem.com/products/ipi-145-ink1197.html

$$$$
UPF-1069.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
M  END
>  <Mol_ID> (659)
2342

>  <Formula> (659)
C17H13NO3

>  <MolWeight> (659)
279.29002

>  <Cat> (659)
S8038

>  <Name> (659)
UPF 1069

>  <Synonyms> (659)
N/A

>  <Target> (659)
PARP

>  <Form> (659)
Free Base

>  <CAS> (659)
1048371-03-4

>  <URL> (659)
http://www.selleckchem.com/products/upf-1069.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/08032010512D

 33 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    3.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    1.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0622    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0622    3.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622    3.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    4.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    0.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
  1 31  1  1  0  0  0
  2 32  1  1  0  0  0
  6 33  1  1  0  0  0
  9 33  1  1  0  0  0
M  END
>  <Mol_ID> (660)
2349

>  <Formula> (660)
C26H21N3O3

>  <MolWeight> (660)
423.46324

>  <Cat> (660)
S7086

>  <Name> (660)
IWR-1-endo

>  <Synonyms> (660)
IWR-1

>  <Target> (660)
Wnt/beta-catenin

>  <Form> (660)
Free Base

>  <CAS> (660)
1127442-82-3

>  <URL> (660)
http://www.selleckchem.com/products/iwr-1-endo.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/08032010512D

 37 39  0  0  0  0  0  0  0  0999 V2000
    4.6483    3.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    4.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0774    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0774    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9272    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    4.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7147    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3520    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    4.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.3520    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    5.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9693    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2669    5.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    1.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    2.1053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9268    2.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    6.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372    6.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372    9.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0323    9.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0323    6.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
 12 23  1  0  0  0  0
 21 24  1  0  0  0  0
  2 25  1  1  0  0  0
  9 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
  5 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (661)
2350

>  <Formula> (661)
C25H32N4O7S

>  <MolWeight> (661)
532.60918

>  <Cat> (661)
S7049

>  <Name> (661)
Oprozomib (ONX 0912)

>  <Synonyms> (661)
N/A

>  <Target> (661)
Proteasome

>  <Form> (661)
Free Base

>  <CAS> (661)
935888-69-0

>  <URL> (661)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
(+)-JQ1.cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.9352    9.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    8.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    7.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    7.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    9.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    5.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    7.2634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    5.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    3.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    8.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693    8.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667    6.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391    8.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6266    9.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7375    7.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 10 24  1  6  0  0  0
M  END
>  <Mol_ID> (662)
2353

>  <Formula> (662)
C23H25ClN4O2S

>  <MolWeight> (662)
456.9882

>  <Cat> (662)
S7110

>  <Name> (662)
(+)-JQ1

>  <Synonyms> (662)
N/A

>  <Target> (662)
BET

>  <Form> (662)
Free Base

>  <CAS> (662)
1268524-70-4

>  <URL> (662)
http://www.selleckchem.com/products/jq1.html

$$$$
GSK J4 HCL.cdx
csChFnd80/08032010512D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.9570    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956    3.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    5.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    5.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972    6.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    6.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845    7.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809    8.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    7.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4796    7.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881    6.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5886    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2795    7.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5705    8.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1737    8.7841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751    9.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    9.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    8.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    8.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    7.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    9.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365    3.1160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  3  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (663)
2354

>  <Formula> (663)
C24H28ClN5O2

>  <MolWeight> (663)
453.96442

>  <Cat> (663)
S7070

>  <Name> (663)
GSK J4 HCl

>  <Synonyms> (663)
N/A

>  <Target> (663)
Histone Demethylase

>  <Form> (663)
Hydrochloride

>  <CAS> (663)
1373423-53-0(free base)

>  <URL> (663)
http://www.selleckchem.com/products/gsk-j4-hcl.html

$$$$
STATTIC.cdx
csChFnd80/08032010512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    3.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (664)
2355

>  <Formula> (664)
C8H5NO4S

>  <MolWeight> (664)
211.1946

>  <Cat> (664)
S7024

>  <Name> (664)
Stattic

>  <Synonyms> (664)
N/A

>  <Target> (664)
STAT

>  <Form> (664)
Free Base

>  <CAS> (664)
19983-44-9

>  <URL> (664)
http://www.selleckchem.com/products/stattic.html

$$$$
Butein.cdx
csChFnd80/08032010512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9342    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (665)
2361

>  <Formula> (665)
C15H12O5

>  <MolWeight> (665)
272.25278

>  <Cat> (665)
S8036

>  <Name> (665)
Butein

>  <Synonyms> (665)
N/A

>  <Target> (665)
EGFR

>  <Form> (665)
Free Base

>  <CAS> (665)
487-52-5

>  <URL> (665)
https://www.selleckchem.com/products/butein.html

$$$$
Zebularine.cdx
csChFnd80/08032010512D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    2.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5647    2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3085    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    3.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    5.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    5.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  1  0  0  0
  1  4  1  1  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
 11 16  2  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (666)
2367

>  <Formula> (666)
C9H12N2O5

>  <MolWeight> (666)
228.20198

>  <Cat> (666)
S7113

>  <Name> (666)
Zebularine

>  <Synonyms> (666)
N/A

>  <Target> (666)
DNA Methyltransferase

>  <Form> (666)
Free Base

>  <CAS> (666)
654065

>  <URL> (666)
https://www.selleckchem.com/products/zebularine.html

$$$$
GDC-0349.cdx
csChFnd80/08032010512D

 33 37  0  0  0  0  0  0  0  0999 V2000
   11.4141   11.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8391   11.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    9.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    8.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625    6.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5644    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016   13.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  0  0  0  0
 20 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  6  0  0  0
 15 27  1  0  0  0  0
  8 11  1  0  0  0  0
  4  5  1  0  0  0  0
 32 33  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
>  <Mol_ID> (667)
2370

>  <Formula> (667)
C24H32N6O3

>  <MolWeight> (667)
452.54928

>  <Cat> (667)
S8040

>  <Name> (667)
GDC-0349

>  <Synonyms> (667)
RG7603

>  <Target> (667)
mTOR

>  <Form> (667)
Free Base

>  <CAS> (667)
1207360-89-1

>  <URL> (667)
https://www.selleckchem.com/products/gdc-0349.html

$$$$
AZD 2461.cdx
csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (668)
2371

>  <Formula> (668)
C22H22FN3O3

>  <MolWeight> (668)
395.4267832

>  <Cat> (668)
S7029

>  <Name> (668)
AZD2461

>  <Synonyms> (668)
N/A

>  <Target> (668)
PARP

>  <Form> (668)
Free Base

>  <CAS> (668)
1174043-16-3

>  <URL> (668)
https://www.selleckchem.com/products/azd2461.html

$$$$
untitled.cdx
csChFnd80/08032010512D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150   14.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   15.5255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   15.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (669)
2376

>  <Formula> (669)
C21H16N6O2S2

>  <MolWeight> (669)
448.52074

>  <Cat> (669)
S1118

>  <Name> (669)
XL147 analogue

>  <Synonyms> (669)
SAR245408

>  <Target> (669)
PI3K 

>  <Form> (669)
Free Base

>  <CAS> (669)
956958-53-5

>  <URL> (669)
http://www.selleckchem.com/products/XL147.html

$$$$
s1023.cdx
csChFnd80/08032010512D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0409    5.5720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (670)
2377

>  <Formula> (670)
C22H24ClN3O4

>  <MolWeight> (670)
429.89666

>  <Cat> (670)
S1023

>  <Name> (670)
Erlotinib(OSI-744)

>  <Synonyms> (670)
(CP358774, NSC 718781) HCl

>  <Target> (670)
EGFR

>  <Form> (670)
Hydrochloride

>  <CAS> (670)
183319-69-9

>  <URL> (670)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/08032010512D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.6413    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    5.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661    5.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    3.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    2.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2846    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    1.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2146    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8222    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    0.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    1.2810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.9573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (671)
2379

>  <Formula> (671)
C9H12ClF2N3O4

>  <MolWeight> (671)
299.6590864

>  <Cat> (671)
S1149

>  <Name> (671)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (671)
Gemzar

>  <Target> (671)
DNA/RNA Synthesis

>  <Form> (671)
Hydrochloride

>  <CAS> (671)
122111-03-9

>  <URL> (671)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/08032010512D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9888    1.1030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (672)
2380

>  <Formula> (672)
C16H15BrClN5O4S

>  <MolWeight> (672)
488.7434

>  <Cat> (672)
S1205

>  <Name> (672)
PIK-75 

>  <Synonyms> (672)
N/A

>  <Target> (672)
PI3K, DNA-PK

>  <Form> (672)
Hydrochloride

>  <CAS> (672)
372196-77-5

>  <URL> (672)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Carboplatin.cdx
csChFnd80/08032010512D

 13 10  0  0  0  0  0  0  0  0999 V2000
    3.2875    2.4207    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    3.9875    1.2082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3875    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.6331    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0851    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (673)
2383

>  <Formula> (673)
C6H12N2O4Pt

>  <MolWeight> (673)
371.24848

>  <Cat> (673)
S1215

>  <Name> (673)
Carboplatin

>  <Synonyms> (673)
Paraplatin

>  <Target> (673)
DNA/RNA Synthesis

>  <Form> (673)
Free Base

>  <CAS> (673)
41575-94-4

>  <URL> (673)
http://www.selleckchem.com/products/Carboplatin.html

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/08032010512D

 15 13  0  0  0  0  0  0  0  0999 V2000
    7.6418    1.5200    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    8.4646    0.3874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7961    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.6527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9248    3.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
M  END
>  <Mol_ID> (674)
2384

>  <Formula> (674)
C8H14N2O4Pt

>  <MolWeight> (674)
397.28576

>  <Cat> (674)
S1224

>  <Name> (674)
Oxaliplatin (Eloxatin)

>  <Synonyms> (674)
Eloxatin

>  <Target> (674)
DNA/RNA Synthesis 

>  <Form> (674)
Free Base

>  <CAS> (674)
61825-94-3

>  <URL> (674)
http://www.selleckchem.com/products/Eloxatin.html

$$$$
S1037.cdx
csChFnd80/08032010512D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (675)
2385

>  <Formula> (675)
C25H52NO4P

>  <MolWeight> (675)
461.658441

>  <Cat> (675)
S1037

>  <Name> (675)
Perifosine (KRX-0401)

>  <Synonyms> (675)
NSC639966

>  <Target> (675)
Akt

>  <Form> (675)
Free Base

>  <CAS> (675)
157716-52-4

>  <URL> (675)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/08032010512D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 13  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (676)
2386

>  <Formula> (676)
C20H16N2O4

>  <MolWeight> (676)
348.35204

>  <Cat> (676)
S1288

>  <Name> (676)
Camptothecin

>  <Synonyms> (676)
N/A

>  <Target> (676)
Topoisomerase

>  <Form> (676)
Free Base

>  <CAS> (676)
2114454

>  <URL> (676)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Ellagic acid.cdx
csChFnd80/08032010512D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (677)
2392

>  <Formula> (677)
C14H6O8

>  <MolWeight> (677)
302.19264

>  <Cat> (677)
S1327

>  <Name> (677)
Ellagic acid

>  <Synonyms> (677)
N/A

>  <Target> (677)
Topoisomerases

>  <Form> (677)
Free Base

>  <CAS> (677)
476-66-4

>  <URL> (677)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
bms-707035.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (678)
2397

>  <Formula> (678)
C18H11N3O2S

>  <MolWeight> (678)
333.36384

>  <Cat> (678)
S1360

>  <Name> (678)
GSK1059615

>  <Synonyms> (678)
N/A

>  <Target> (678)
PI3K, mTOR

>  <Form> (678)
Free Base

>  <CAS> (678)
958852-01-2

>  <URL> (678)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/08032010512D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (679)
2399

>  <Formula> (679)
C10H17ClN2O4S3

>  <MolWeight> (679)
360.90098

>  <Cat> (679)
S1375

>  <Name> (679)
Dorzolamide HCL

>  <Synonyms> (679)
Trusopt, Cosopt

>  <Target> (679)
Carbonic Anhydrase

>  <Form> (679)
Hydrochloride

>  <CAS> (679)
130693-82-2

>  <URL> (679)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Mizoribine.cdx
csChFnd80/08032010512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (680)
2400

>  <Formula> (680)
C9H13N3O6

>  <MolWeight> (680)
259.21602

>  <Cat> (680)
S1384

>  <Name> (680)
Mizoribine (Bredinin)

>  <Synonyms> (680)
HE 69

>  <Target> (680)
DNA/RNA Synthesis

>  <Form> (680)
Free Base

>  <CAS> (680)
50924-49-7

>  <URL> (680)
http://www.selleckchem.com/products/Mizoribine.html

$$$$
Marbofloxacin.cdx
csChFnd80/08032010512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1743    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    4.8903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4405    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 12  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (681)
2404

>  <Formula> (681)
C17H19FN4O4

>  <MolWeight> (681)
362.3555632

>  <Cat> (681)
S1464

>  <Name> (681)
Marbofloxacin

>  <Synonyms> (681)
Marbocyl, Zeniquin

>  <Target> (681)
Topoisomerase

>  <Form> (681)
Free Base

>  <CAS> (681)
115550-35-1

>  <URL> (681)
http://www.selleckchem.com/products/Marbofloxacin.html

$$$$
LY2228820.cdx
csChFnd80/08032010512D

 41 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    8.2882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    8.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   10.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   10.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831   10.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831    7.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367    6.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694    5.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483    6.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620   10.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947   11.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483   12.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694   13.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   12.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4770    5.4350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641   10.9033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5641   12.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6273   13.1561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9516   12.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4315    9.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7838    9.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1462   10.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4215    7.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1361    8.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673    6.5774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673    7.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673    5.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    6.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    6.5774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    7.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    5.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667    6.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 14 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (682)
2405

>  <Formula> (682)
C26H37FN6O6S2

>  <MolWeight> (682)
612.7369832

>  <Cat> (682)
S1494

>  <Name> (682)
LY2228820

>  <Synonyms> (682)
N/A

>  <Target> (682)
p38 MAPK

>  <Form> (682)
Dimesylate

>  <CAS> (682)
862507-23-1

>  <URL> (682)
http://www.selleckchem.com/products/LY2228820.html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/08032010512D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (683)
2408

>  <Formula> (683)
C16H18FN3O3

>  <MolWeight> (683)
319.3308232

>  <Cat> (683)
S1509

>  <Name> (683)
Norfloxacin (Norxacin)

>  <Synonyms> (683)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin 

>  <Target> (683)
Others

>  <Form> (683)
Free Base

>  <CAS> (683)
70458-96-7

>  <URL> (683)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/08032010512D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (684)
2409

>  <Formula> (684)
C8H14N3O6P

>  <MolWeight> (684)
279.187021

>  <Cat> (684)
S1516

>  <Name> (684)
Cidofovir (Vistide)

>  <Synonyms> (684)
Vistide

>  <Target> (684)
Others

>  <Form> (684)
Free Base

>  <CAS> (684)
113852-37-2

>  <URL> (684)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
CCT129202.cdx
csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3778    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0753    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0753    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    8.5184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    9.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611   10.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   10.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 30  2  0  0  0  0
M  END
>  <Mol_ID> (685)
2411

>  <Formula> (685)
C23H25ClN8OS

>  <MolWeight> (685)
497.0156

>  <Cat> (685)
S1519

>  <Name> (685)
CCT129202

>  <Synonyms> (685)
N/A

>  <Target> (685)
Aurora Kinase

>  <Form> (685)
Free Base

>  <CAS> (685)
942947-93-5

>  <URL> (685)
http://www.selleckchem.com/products/CCT129202.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/08032010512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (686)
2419

>  <Formula> (686)
C9H13N3O5

>  <MolWeight> (686)
243.21662

>  <Cat> (686)
S1648

>  <Name> (686)
Cytarabine

>  <Synonyms> (686)
N/A 

>  <Target> (686)
Others

>  <Form> (686)
Free Base

>  <CAS> (686)
147-94-4

>  <URL> (686)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Sodium butyrate.cdx
csChFnd80/08032010512D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (687)
2426

>  <Formula> (687)
C4H7NaO2

>  <MolWeight> (687)
110.08695

>  <Cat> (687)
S1999

>  <Name> (687)
Sodium butyrate

>  <Synonyms> (687)
Butyric acid sodium salt

>  <Target> (687)
HDAC

>  <Form> (687)
Sodium Salt

>  <CAS> (687)
156-54-7

>  <URL> (687)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Fudosteine.cdx
csChFnd80/08032010512D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (688)
2430

>  <Formula> (688)
C6H13NO3S

>  <MolWeight> (688)
179.23732

>  <Cat> (688)
S2129

>  <Name> (688)
Fudosteine

>  <Synonyms> (688)
N/A

>  <Target> (688)
Others

>  <Form> (688)
Free Base

>  <CAS> (688)
13189-98-5

>  <URL> (688)
http://www.selleckchem.com/products/Fudosteine.html

$$$$
(-)-Huperzine A.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (689)
2435

>  <Formula> (689)
C15H18N2O

>  <MolWeight> (689)
242.31622

>  <Cat> (689)
S2251

>  <Name> (689)
(-)-Huperzine A (HupA)

>  <Synonyms> (689)
N/A

>  <Target> (689)
AChR & GluR

>  <Form> (689)
Free Base

>  <CAS> (689)
102518-79-6

>  <URL> (689)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Donepezil HCl.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442    5.5606    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (690)
2437

>  <Formula> (690)
C24H30ClNO3

>  <MolWeight> (690)
415.9529

>  <Cat> (690)
S2462

>  <Name> (690)
Donepezil HCl (Aricept)

>  <Synonyms> (690)
N/A 

>  <Target> (690)
AChR

>  <Form> (690)
Hydrochloride

>  <CAS> (690)
120011-70-3

>  <URL> (690)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
untitled.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (691)
2446

>  <Formula> (691)
C19H12F4N4O2

>  <MolWeight> (691)
404.3177928

>  <Cat> (691)
S6005

>  <Name> (691)
VX-702

>  <Synonyms> (691)
N/A

>  <Target> (691)
p38 MAPK 

>  <Form> (691)
Free Base

>  <CAS> (691)
745833-23-2

>  <URL> (691)
http://www.selleckchem.com/products/VX-702.html

$$$$
PK-1587.cdx
csChFnd80/08032010512D

 45 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9984    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2066    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 36  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (692)
2451

>  <Formula> (692)
C32H41N9O4

>  <MolWeight> (692)
615.72584

>  <Cat> (692)
S2628

>  <Name> (692)
PF-05212384 (PKI-587)

>  <Synonyms> (692)
N/A 

>  <Target> (692)
mTOR, PI3K

>  <Form> (692)
Free Base

>  <CAS> (692)
1197160-78-3

>  <URL> (692)
http://www.selleckchem.com/products/pki587.html

$$$$
3.cdx
csChFnd80/08032010512D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.5495    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7447    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9398    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6374    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6374    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9398    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0325    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7325    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1325    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8325    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1325    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7325    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2277    3.6331    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0349    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2474    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3349    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8225    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    5.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    2.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    8.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    8.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
  7 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32  7  1  0  0  0  0
 32 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (693)
2452

>  <Formula> (693)
C26H24F4N6O

>  <MolWeight> (693)
512.5019728

>  <Cat> (693)
S2157

>  <Name> (693)
Taladegib (LY2940680)

>  <Synonyms> (693)
N/A

>  <Target> (693)
Hedgehog, Smoothened

>  <Form> (693)
Free Base

>  <CAS> (693)
1258861-20-9

>  <URL> (693)
http://www.selleckchem.com/products/ly2940680.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/08032010512D

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6949    2.8025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 18  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (694)
2455

>  <Formula> (694)
C25H19NO3S

>  <MolWeight> (694)
413.48826

>  <Cat> (694)
S2638

>  <Name> (694)
NU7441(KU-57788)

>  <Synonyms> (694)
N/A 

>  <Target> (694)
DNA-PK, PI3K

>  <Form> (694)
Free Base

>  <CAS> (694)
503468-95-9 

>  <URL> (694)
http://www.selleckchem.com/products/nu7441.html

$$$$
Adenine sulfate.cdx
csChFnd80/08032010512D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.7058    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    7.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    5.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    5.7737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    6.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    8.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    9.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    2.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    2.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    2.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    4.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
  8 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (695)
2457

>  <Formula> (695)
C10H12N10O4S

>  <MolWeight> (695)
368.33188

>  <Cat> (695)
S1982

>  <Name> (695)
Adenine sulfate

>  <Synonyms> (695)
N/A

>  <Target> (695)
DNA/RNA Synthesis

>  <Form> (695)
Sulfate

>  <CAS> (695)
321-30-2

>  <URL> (695)
http://www.selleckchem.com/products/adenine-sulfate.html

$$$$
ATP disodium salt.cdx
csChFnd80/08032010512D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.1324    6.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    5.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2650    5.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5919    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    6.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.2208    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.3125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    7.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8290    6.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6414    8.2941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   16.8539    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9414    9.5065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3414    7.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    4.8418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2403    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    7.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    4.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7270    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (696)
2458

>  <Formula> (696)
C10H14N5Na2O13P3

>  <MolWeight> (696)
551.144683

>  <Cat> (696)
S1985

>  <Name> (696)
ATP (Adenosine-Triphosphate)

>  <Synonyms> (696)
N/A 

>  <Target> (696)
Others

>  <Form> (696)
Disodium Salt

>  <CAS> (696)
987-65-5

>  <URL> (696)
http://www.selleckchem.com/products/atp-Adenosine-Triphosphate.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/08032010512D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (697)
2460

>  <Formula> (697)
C12H20ClN3O

>  <MolWeight> (697)
257.7597

>  <Cat> (697)
S1995

>  <Name> (697)
Procarbazine hydrochloride (Matulane)

>  <Synonyms> (697)
N/A 

>  <Target> (697)
DNA/RNA

>  <Form> (697)
Hydrochloride

>  <CAS> (697)
366-70-1

>  <URL> (697)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
Flubendazole.cdx
csChFnd80/08032010512D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (698)
2466

>  <Formula> (698)
C16H12FN3O3

>  <MolWeight> (698)
313.2831832

>  <Cat> (698)
S1837

>  <Name> (698)
Flubendazole (Flutelmium)

>  <Synonyms> (698)
N/A 

>  <Target> (698)
Others

>  <Form> (698)
Free Base

>  <CAS> (698)
31430-15-6

>  <URL> (698)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
CCT137690.cdx
csChFnd80/08032010512D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1859    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9859    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3811    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0811    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1811    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0811    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5762    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   10.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   12.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 11  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (699)
2473

>  <Formula> (699)
C26H31BrN8O

>  <MolWeight> (699)
551.48134

>  <Cat> (699)
S2744

>  <Name> (699)
CCT137690

>  <Synonyms> (699)
N/A

>  <Target> (699)
Aurora Kinase

>  <Form> (699)
Free Base

>  <CAS> (699)
1095382-05-0

>  <URL> (699)
http://www.selleckchem.com/products/cct137690.html

$$$$
P22077.cdx
csChFnd80/08032010512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2618    3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    2.7027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    6.0338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8974    7.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552    6.3962    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6899    4.7950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    6.1950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    1.9950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (700)
2474

>  <Formula> (700)
C12H7F2NO3S2

>  <MolWeight> (700)
315.3156864

>  <Cat> (700)
S7133

>  <Name> (700)
P22077

>  <Synonyms> (700)
N/A

>  <Target> (700)
DUB

>  <Form> (700)
Free Base

>  <CAS> (700)
1247819-59-5

>  <URL> (700)
http://www.selleckchem.com/products/p22077.html

$$$$
PR-619.cdx
csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  5 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (701)
2475

>  <Formula> (701)
C7H5N5S2

>  <MolWeight> (701)
223.2781

>  <Cat> (701)
S7130

>  <Name> (701)
PR-619

>  <Synonyms> (701)
N/A

>  <Target> (701)
DUB

>  <Form> (701)
Free Base

>  <CAS> (701)
2645-32-1

>  <URL> (701)
http://www.selleckchem.com/products/pr-619.html

$$$$
Wnt-C59 (C59).cdx
csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (702)
2476

>  <Formula> (702)
C25H21N3O

>  <MolWeight> (702)
379.45374

>  <Cat> (702)
S7037

>  <Name> (702)
Wnt-C59 (C59)

>  <Synonyms> (702)
N/A

>  <Target> (702)
Wnt/beta-catenin

>  <Form> (702)
Free Base

>  <CAS> (702)
1243243-89-1

>  <URL> (702)
http://www.selleckchem.com/products/wnt-c59-c59.html

$$$$
Sodium ascorbate.cdx
csChFnd80/08032010512D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (703)
2483

>  <Formula> (703)
C6H10NaO6

>  <MolWeight> (703)
201.12977

>  <Cat> (703)
S4245

>  <Name> (703)
Sodium ascorbate

>  <Synonyms> (703)
N/A

>  <Target> (703)
Vitamin

>  <Form> (703)
Sodium Salt

>  <CAS> (703)
134-03-2

>  <URL> (703)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
DBeQ.cdx
csChFnd80/08032010512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (704)
2487

>  <Formula> (704)
C22H20N4

>  <MolWeight> (704)
340.421

>  <Cat> (704)
S7199

>  <Name> (704)
DBeQ

>  <Synonyms> (704)
N/A

>  <Target> (704)
p97

>  <Form> (704)
Free Base

>  <CAS> (704)
177355-84-9

>  <URL> (704)
http://www.selleckchem.com/products/dbeq.html

$$$$
E-64.cdx
csChFnd80/08032010512D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.8344    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    6.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1363    5.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    7.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    6.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    8.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    7.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6843    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (705)
2489

>  <Formula> (705)
C15H27N5O5

>  <MolWeight> (705)
357.40538

>  <Cat> (705)
S7379

>  <Name> (705)
E-64

>  <Synonyms> (705)
N/A

>  <Target> (705)
Cysteine Protease

>  <Form> (705)
Free Base

>  <CAS> (705)
66701-25-5

>  <URL> (705)
http://www.selleckchem.com/products/e-64.html

$$$$
PYR 41.cdx
csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.9430    6.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    4.9344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    8.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    3.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    4.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    0.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4925    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1901    4.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6206    3.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6610    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8735    2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5824    4.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5152    0.8229    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.6478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2363    0.2535    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (706)
2490

>  <Formula> (706)
C17H13N3O7

>  <MolWeight> (706)
371.30102

>  <Cat> (706)
S7129

>  <Name> (706)
PYR-41

>  <Synonyms> (706)
N/A

>  <Target> (706)
E1 Activating

>  <Form> (706)
Free Base

>  <CAS> (706)
418805-02-4

>  <URL> (706)
http://www.selleckchem.com/products/pyr-41.html

$$$$
CPI-169.cdx
csChFnd80/08032010512D

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.2541    2.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4279    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0483    3.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    4.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    5.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7608    6.7038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4042    7.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387    7.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    8.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    7.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697    6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    6.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    8.0876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    9.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    7.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    6.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6173    5.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4947    2.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925    1.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7956    3.1209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8942    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1950    2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2936    1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5944    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7967    3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6981    4.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3973    4.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2987    5.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0913    0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7905    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0975    4.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
  8 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 33 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
M  END
>  <Mol_ID> (707)
2491

>  <Formula> (707)
C27H36N4O5S

>  <MolWeight> (707)
528.66354

>  <Cat> (707)
S7616

>  <Name> (707)
CPI-169

>  <Synonyms> (707)
N/A

>  <Target> (707)
Histone Methyltransferase

>  <Form> (707)
Free Base

>  <CAS> (707)
1450655-76-1

>  <URL> (707)
http://www.selleckchem.com/products/cpi-169.html

$$$$
SC79.cdx
csChFnd80/08032010512D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  3  0  0  0  0
M  END
>  <Mol_ID> (708)
2492

>  <Formula> (708)
C17H17ClN2O5

>  <MolWeight> (708)
364.78028

>  <Cat> (708)
S7863

>  <Name> (708)
SC79

>  <Synonyms> (708)
N/A

>  <Target> (708)
Akt

>  <Form> (708)
Free Base

>  <CAS> (708)
305834-79-1

>  <URL> (708)
http://www.selleckchem.com/products/sc79.html

$$$$
BI-847325.cdx
csChFnd80/08032010512D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2436    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    5.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    3.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8229    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    5.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4311    6.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    7.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7958    6.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    9.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9934   10.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1914    8.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1282    7.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2269    8.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2180    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5963    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0289    9.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0921   10.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7227   10.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2901    9.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5233   12.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8879   12.5393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8214   11.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3190   13.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 12 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
  8 26  2  0  0  0  0
 18 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 18  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (709)
2493

>  <Formula> (709)
C29H28N4O2

>  <MolWeight> (709)
464.55822

>  <Cat> (709)
S7843

>  <Name> (709)
BI-847325

>  <Synonyms> (709)
N/A

>  <Target> (709)
MEK

>  <Form> (709)
Free Base

>  <CAS> (709)
1207293-36-4

>  <URL> (709)
http://www.selleckchem.com/products/bi-847325.html

$$$$
AZD3839.cdx
csChFnd80/08032010512D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.1436    5.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    3.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    5.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    6.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7229    4.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326    7.2340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    7.5699    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2523    3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146    1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9669    1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9569    2.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945    3.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422    4.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5845    4.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368    4.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9267    5.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5644    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2121    7.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2221    6.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 12 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 12  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (710)
2496

>  <Formula> (710)
C24H16F3N5

>  <MolWeight> (710)
431.4125496

>  <Cat> (710)
S7731

>  <Name> (710)
AZD3839

>  <Synonyms> (710)
N/A

>  <Target> (710)
BACE

>  <Form> (710)
Free Base

>  <CAS> (710)
1227163-84-9

>  <URL> (710)
http://www.selleckchem.com/products/azd3839.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/08032010512D

 36 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8650    8.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174    8.6801    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1550    7.3278    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8797   10.0324    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1698    9.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680    7.4186    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1534   10.7727    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (711)
2500

>  <Formula> (711)
C22H28FNa2O8P

>  <MolWeight> (711)
516.4046242

>  <Cat> (711)
S4028

>  <Name> (711)
Dexamethasone Sodium Phosphate

>  <Synonyms> (711)
N/A

>  <Target> (711)
IL Receptor

>  <Form> (711)
Disodium salt

>  <CAS> (711)
55203-24-2

>  <URL> (711)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
AMI-1.cdx
csChFnd80/08032010512D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    7.6879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0905    9.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4399    9.4083    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   17.1245    7.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 32  2  0  0  0  0
 12 33  2  0  0  0  0
 12 34  2  0  0  0  0
 12 35  1  0  0  0  0
 30 31  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (712)
2505

>  <Formula> (712)
C21H14N2Na2O9S2

>  <MolWeight> (712)
548.4534

>  <Cat> (712)
S7884

>  <Name> (712)
AMI-1

>  <Synonyms> (712)
N/A

>  <Target> (712)
Histone Methyltransferase

>  <Form> (712)
disodium salt

>  <CAS> (712)
20324-87-2

>  <URL> (712)
http://www.selleckchem.com/products/ami-1.html

$$$$
G007-LK.cdx
csChFnd80/08032010512D

 37 41  0  0  0  0  0  0  0  0999 V2000
   12.6080    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0358    0.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4358    0.9391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8732    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7435    3.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7485    4.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2016    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2826    2.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2425    1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    3.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    3.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802    1.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    2.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9592    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9592    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7485    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5378    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5378    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3287    4.4981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.2386    1.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5717    2.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8676    3.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8305    4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4975    4.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1960    3.9776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.2294    3.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4909    5.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9011    2.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  3  0  0  0  0
  6 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  6  1  0  0  0  0
 27 28  1  0  0  0  0
  7 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33  7  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
M  END
>  <Mol_ID> (713)
2507

>  <Formula> (713)
C25H16ClN7O3S

>  <MolWeight> (713)
529.95764

>  <Cat> (713)
S7239

>  <Name> (713)
G007-LK

>  <Synonyms> (713)
N/A

>  <Target> (713)
PARP

>  <Form> (713)
Free Base

>  <CAS> (713)
1380672-07-0

>  <URL> (713)
http://www.selleckchem.com/products/g007-lk.html

$$$$
PF-4989216.cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.9599    7.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627    5.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    5.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    7.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    7.9067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    7.5699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    4.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    4.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    7.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    6.5799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8230    7.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0615    8.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591    3.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566    2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1518    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7496    3.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9522    4.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    3.2097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    3.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7388    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    8.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    9.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    7.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819    6.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
  7 21  3  0  0  0  0
 20 22  3  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  6  1  0  0  0  0
M  END
>  <Mol_ID> (714)
2509

>  <Formula> (714)
C18H13FN6OS

>  <MolWeight> (714)
380.3988232

>  <Cat> (714)
S7675

>  <Name> (714)
PF-4989216

>  <Synonyms> (714)
N/A

>  <Target> (714)
PI3K

>  <Form> (714)
Free Base

>  <CAS> (714)
1276553-09-3

>  <URL> (714)
http://www.selleckchem.com/products/pf-4989216.html

$$$$
AZD8186.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0523    7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    8.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    9.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    6.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    6.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4736    7.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4736    8.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378    9.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6672    6.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    4.8955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4206    9.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    8.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   10.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    4.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.0039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    0.0035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6672    4.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9044    4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414    4.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414    6.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9169    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 13 19  1  6  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 12  1  0  0  0  0
M  END
>  <Mol_ID> (715)
2510

>  <Formula> (715)
C24H25F2N3O4

>  <MolWeight> (715)
457.4698064

>  <Cat> (715)
S7694

>  <Name> (715)
AZD8186

>  <Synonyms> (715)
N/A

>  <Target> (715)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (715)
Free Base

>  <CAS> (715)
1627494-13-6

>  <URL> (715)
http://www.selleckchem.com/products/azd8186.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
   12.3931    8.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3931    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    6.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653    8.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    9.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    6.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098    7.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    8.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804   10.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    3.0193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9188    3.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6340    3.8410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7383    4.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    3.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9188    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    5.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893   11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5982   10.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8070   11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893   12.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0159   10.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5454    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7543    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    3.5604    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.9899    3.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1411    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    4.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 17  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (716)
2511

>  <Formula> (716)
C18H23N5NaO8P

>  <MolWeight> (716)
491.367451

>  <Cat> (716)
S7858

>  <Name> (716)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (716)
dbcAMP

>  <Target> (716)
PKA

>  <Form> (716)
sodium salt

>  <CAS> (716)
16980-89-5

>  <URL> (716)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
RTA 408.cdx
csChFnd80/08032010512D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4234    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8483    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6359    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0607    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4856    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2732    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6980    6.1124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1229    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6105    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2105    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9004    4.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2527    4.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4478    4.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6769    4.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7186    2.8605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1182    2.8265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2867    6.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
 24  3  1  0  0  0  0
  2 25  2  0  0  0  0
  1 26  1  0  0  0  0
 26 27  3  0  0  0  0
  5 28  1  1  0  0  0
  4 29  1  6  0  0  0
 13 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
 21 33  1  0  0  0  0
 34 21  1  0  0  0  0
 17 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 37  1  0  0  0  0
 36 41  2  0  0  0  0
M  END
>  <Mol_ID> (717)
2514

>  <Formula> (717)
C33H44F2N2O3

>  <MolWeight> (717)
554.7108664

>  <Cat> (717)
S7672

>  <Name> (717)
Omaveloxolone (RTA-408)

>  <Synonyms> (717)
N/A

>  <Target> (717)
NF-¦ÊB

>  <Form> (717)
Free Base

>  <CAS> (717)
1474034-05-3

>  <URL> (717)
http://www.selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.7109    6.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    4.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    6.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    7.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    4.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    7.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    8.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2390    1.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9538    2.0539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0591    2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    2.0539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2390    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    3.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.7734    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.3138    1.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    2.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    5.9717    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
  8 24  1  0  0  0  0
 21 22  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (718)
2515

>  <Formula> (718)
C10H10BrN5NaO6P

>  <MolWeight> (718)
430.083831

>  <Cat> (718)
S7857

>  <Name> (718)
8-Bromo-cAMP

>  <Synonyms> (718)
N/A

>  <Target> (718)
PKA

>  <Form> (718)
sodium salt

>  <CAS> (718)
76939-46-3

>  <URL> (718)
http://www.selleckchem.com/products/8-bromo-camp.html

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/08032010512D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    4.9077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    8.2388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9092    9.5828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 15  1  0  0  0  0
 30 33  1  1  0  0  0
 33 34  1  0  0  0  0
M  CFW  36 BOND_GSTEREO 5
M  END
>  <Mol_ID> (719)
2518

>  <Formula> (719)
C28H29Cl2N3OS

>  <MolWeight> (719)
526.52036

>  <Cat> (719)
S7779

>  <Name> (719)
Smoothened Agonist (SAG) HCl

>  <Synonyms> (719)
N/A

>  <Target> (719)
Hedgehog/Smoothened

>  <Form> (719)
Hydrochloride

>  <CAS> (719)
912545-86-9

>  <URL> (719)
http://www.selleckchem.com/products/smoothened-agonist-sag-hcl.html

$$$$
TH287.cdx
csChFnd80/08032010512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (720)
2520

>  <Formula> (720)
C11H10Cl2N4

>  <MolWeight> (720)
269.1299

>  <Cat> (720)
S7631

>  <Name> (720)
TH287

>  <Synonyms> (720)
N/A

>  <Target> (720)
MTH1

>  <Form> (720)
Free Base

>  <CAS> (720)
1609960-30-6

>  <URL> (720)
http://www.selleckchem.com/products/th287.html

$$$$
GSK503.cdx
csChFnd80/08032010512D

 39 43  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    8.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7410    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0392    2.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   12.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   13.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   12.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    9.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   13.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490   13.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 31  2  0  0  0  0
 32 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
M  END
>  <Mol_ID> (721)
2522

>  <Formula> (721)
C31H38N6O2

>  <MolWeight> (721)
526.67242

>  <Cat> (721)
S7804

>  <Name> (721)
GSK503

>  <Synonyms> (721)
N/A

>  <Target> (721)
Histone Methyltransferase

>  <Form> (721)
Free Base

>  <CAS> (721)
1346572-63-1

>  <URL> (721)
http://www.selleckchem.com/products/gsk503.html

$$$$
FLLL32.cdx
csChFnd80/08032010512D

 34 36  0  0  0  0  0  0  0  0999 V2000
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3905    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3905    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
  7 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (722)
2524

>  <Formula> (722)
C28H32O6

>  <MolWeight> (722)
464.55008

>  <Cat> (722)
S7259

>  <Name> (722)
FLLL32

>  <Synonyms> (722)
N/A

>  <Target> (722)
JAK

>  <Form> (722)
Free Base

>  <CAS> (722)
1226895-15-3

>  <URL> (722)
http://www.selleckchem.com/products/flll32.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/08032010512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.3020    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    1.9127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4611    2.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.9127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6161    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    4.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    5.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    6.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    5.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    4.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    7.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499    6.1127    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    3.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  1  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  CFW   0 BOND_GSTEREO 5
M  END
>  <Mol_ID> (723)
2525

>  <Formula> (723)
C9H11BrN2O5

>  <MolWeight> (723)
307.09804

>  <Cat> (723)
S7918

>  <Name> (723)
Bromodeoxyuridine (BrdU)

>  <Synonyms> (723)
N/A

>  <Target> (723)
DNA/RNA Synthesis

>  <Form> (723)
Free Base

>  <CAS> (723)
59-14-3

>  <URL> (723)
http://www.selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    6.2318    8.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    8.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    9.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513    6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162    6.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236    7.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162    9.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513    9.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6258    4.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9131    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8342    5.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2236    2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    9.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   10.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   10.8211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    9.6087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    8.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024    1.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0205    0.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854    0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5109    2.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9129    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4360    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    9.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   10.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    9.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    8.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   11.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.4178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3511    3.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 15  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
>  <Mol_ID> (724)
2528

>  <Formula> (724)
C24H28N8O2

>  <MolWeight> (724)
460.53152

>  <Cat> (724)
S7103

>  <Name> (724)
GDC-0032

>  <Synonyms> (724)
RG7604

>  <Target> (724)
PI3K

>  <Form> (724)
Free Base

>  <CAS> (724)
1282512-48-4

>  <URL> (724)
http://www.selleckchem.com/products/gdc-0032.html

$$$$
CPI-360.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1986    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5680    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    5.1544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7493    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    5.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    4.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1798    4.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7492    5.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9263    6.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  3  7  2  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
>  <Mol_ID> (725)
2529

>  <Formula> (725)
C25H31N3O4

>  <MolWeight> (725)
437.53134

>  <Cat> (725)
S7656

>  <Name> (725)
CPI-360

>  <Synonyms> (725)
N/A

>  <Target> (725)
Histone Methyltransferase

>  <Form> (725)
Free Base

>  <CAS> (725)
1802175-06-9

>  <URL> (725)
http://www.selleckchem.com/products/cpi-360.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/08032010512D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.3047    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    3.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576    4.4433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    4.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670    3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5527    2.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5812    4.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9526    2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1568    1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1732    2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361    2.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    0.4170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 10  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  6  1  0  0  0  0
M  END
>  <Mol_ID> (726)
2531

>  <Formula> (726)
C11H10N2O2S

>  <MolWeight> (726)
234.2743

>  <Cat> (726)
S7914

>  <Name> (726)
Isoxazole 9 (ISX-9)

>  <Synonyms> (726)
N/A

>  <Target> (726)
Others

>  <Form> (726)
Free Base

>  <CAS> (726)
832115-62-5

>  <URL> (726)
http://www.selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
Oleuropein.cdx
csChFnd80/08032010512D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0095    9.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    8.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    7.7522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4411    8.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    9.8581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2185   10.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4590    2.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    2.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8839    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8770    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6612    4.8940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2363    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    6.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    4.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   11.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   12.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    7.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    8.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   14.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    9.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    9.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    9.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   11.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   10.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499    9.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821    9.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    9.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1069    9.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1039   11.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899   12.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790   11.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106   12.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3167    9.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    5.5881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  6  0  0  0
 11 15  1  1  0  0  0
  9 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 13  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 10 38  1  6  0  0  0
  7 39  1  6  0  0  0
M  END
>  <Mol_ID> (727)
2532

>  <Formula> (727)
C25H32O13

>  <MolWeight> (727)
540.51378

>  <Cat> (727)
S7867

>  <Name> (727)
Oleuropein

>  <Synonyms> (727)
N/A

>  <Target> (727)
ROS

>  <Form> (727)
Free Base

>  <CAS> (727)
32619-42-4

>  <URL> (727)
http://www.selleckchem.com/products/oleuropein.html

$$$$
PF-03084014.cdx
csChFnd80/08032010512D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    3.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    5.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    5.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    4.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5553    5.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019    3.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0324    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9477    5.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7706    6.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1629    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9829    7.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    5.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5954    7.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
>  <Mol_ID> (728)
2536

>  <Formula> (728)
C27H41F2N5O

>  <MolWeight> (728)
489.6441464

>  <Cat> (728)
S8018

>  <Name> (728)
PF-03084014 (PF-3084014)

>  <Synonyms> (728)
N/A

>  <Target> (728)
Gamma-secretase

>  <Form> (728)
Free Base

>  <CAS> (728)
1290543-63-3

>  <URL> (728)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
GSK2801.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0303    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3997    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    5.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    6.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8308    7.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    8.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246    8.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920    7.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3317    5.2183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6964    5.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3418    4.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6941    3.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (729)
2539

>  <Formula> (729)
C20H21NO4S

>  <MolWeight> (729)
371.45004

>  <Cat> (729)
S7231

>  <Name> (729)
GSK2801

>  <Synonyms> (729)
N/A

>  <Target> (729)
Epigenetic Reader Domain

>  <Form> (729)
Free Base

>  <CAS> (729)
1619994-68-1

>  <URL> (729)
http://www.selleckchem.com/products/gsk2801.html

$$$$
SBI-0206965.cdx
csChFnd80/08032010512D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (730)
2540

>  <Formula> (730)
C21H21BrN4O5

>  <MolWeight> (730)
489.31924

>  <Cat> (730)
S7885

>  <Name> (730)
SBI-0206965

>  <Synonyms> (730)
N/A

>  <Target> (730)
Autophagy

>  <Form> (730)
Free Base

>  <CAS> (730)
no

>  <URL> (730)
http://www.selleckchem.com/products/sbi-0206965.html

$$$$
SB239063.cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278    5.8357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0801    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4425    7.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4525    8.5403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1002    8.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379    6.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149    9.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    6.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    7.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    7.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    8.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    9.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  1  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (731)
2542

>  <Formula> (731)
C20H21FN4O2

>  <MolWeight> (731)
368.4047432

>  <Cat> (731)
S7741

>  <Name> (731)
SB239063

>  <Synonyms> (731)
N/A

>  <Target> (731)
p38 MAPK

>  <Form> (731)
Free Base

>  <CAS> (731)
193551-21-2

>  <URL> (731)
http://www.selleckchem.com/products/sb239063.html

$$$$
AZD6738.cdx
csChFnd80/08032010512D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.7249    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    3.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    3.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  1  0  0  0
  2 14  1  0  0  0  0
 15 14  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 15 18  1  1  0  0  0
 15 19  2  0  0  0  0
 15 20  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 26  1  0  0  0  0
M  END
>  <Mol_ID> (732)
2543

>  <Formula> (732)
C20H24N6O2S

>  <MolWeight> (732)
412.50856

>  <Cat> (732)
S7693

>  <Name> (732)
AZD6738

>  <Synonyms> (732)
N/A

>  <Target> (732)
ATM/ATR

>  <Form> (732)
Free Base

>  <CAS> (732)
1352226-88-0

>  <URL> (732)
http://www.selleckchem.com/products/azd6738.html

$$$$
VR23.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.9951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622   14.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.6951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4291    9.8024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4291    8.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.5024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2449    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 24 28  1  0  0  0  0
 18 31  2  0  0  0  0
 18 32  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (733)
2547

>  <Formula> (733)
C19H16ClN5O6S

>  <MolWeight> (733)
477.87824

>  <Cat> (733)
S7933

>  <Name> (733)
VR23

>  <Synonyms> (733)
N/A

>  <Target> (733)
Proteasome

>  <Form> (733)
Free Base

>  <CAS> (733)
1624602-30-7

>  <URL> (733)
http://www.selleckchem.com/products/vr23.html

$$$$
ONC201.cdx
csChFnd80/08032010512D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17  9  1  0  0  0  0
  6 18  2  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  4  2  0  0  0  0
M  END
>  <Mol_ID> (734)
2550

>  <Formula> (734)
C24H26N4O

>  <MolWeight> (734)
386.48944

>  <Cat> (734)
S7963

>  <Name> (734)
TIC10

>  <Synonyms> (734)
N/A

>  <Target> (734)
Akt

>  <Form> (734)
Free Base

>  <CAS> (734)
1616632-77-9

>  <URL> (734)
http://www.selleck.cn/products/tic-10.html

$$$$
Akti-1.cdx
csChFnd80/08032010512D

 42 49  0  0  0  0  0  0  0  0999 V2000
    7.0041    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8454    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0537    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0537    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6868    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8331    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2025    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9025    3.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9657    4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8963    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3289    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6984    0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6351    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2558    6.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 15 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 15  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 37 42  2  0  0  0  0
M  END
>  <Mol_ID> (735)
2551

>  <Formula> (735)
C34H29N7O

>  <MolWeight> (735)
551.64036

>  <Cat> (735)
S7776

>  <Name> (735)
Akti-1/2

>  <Synonyms> (735)
N/A

>  <Target> (735)
Akt

>  <Form> (735)
Free Base

>  <CAS> (735)
612847-09-3

>  <URL> (735)
http://www.selleck.cn/products/akti-1-2.html

$$$$
BIO-acetoxime (GSK-3 Inhibitor X).cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8830    5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    5.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    7.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    8.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    7.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    6.4071    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (736)
2552

>  <Formula> (736)
C18H12BrN3O3

>  <MolWeight> (736)
398.21018

>  <Cat> (736)
S7915

>  <Name> (736)
BIO-acetoxime

>  <Synonyms> (736)
N/A

>  <Target> (736)
GSK-3

>  <Form> (736)
Free Base

>  <CAS> (736)
667463-85-6

>  <URL> (736)
http://www.selleck.cn/products/bio-acetoxime.html

$$$$
SirReal2.cdx
csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    4.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    6.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6731    6.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4960    7.3435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    7.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    7.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4577    5.9182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6729    6.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1035    8.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7112    8.3298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9264    9.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4195    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (737)
2553

>  <Formula> (737)
C22H20N4OS2

>  <MolWeight> (737)
420.5504

>  <Cat> (737)
S7845

>  <Name> (737)
SirReal2

>  <Synonyms> (737)
N/A

>  <Target> (737)
Sirtuin

>  <Form> (737)
Free Base

>  <CAS> (737)
709002-46-0

>  <URL> (737)
http://www.selleck.cn/products/sirreal2.html

$$$$
AMG319.cdx
csChFnd80/08032010512D

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    9.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   10.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
  8 24  1  0  0  0  0
 11  2  1  0  0  0  0
 11 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (738)
2555

>  <Formula> (738)
C21H16FN7

>  <MolWeight> (738)
385.3970432

>  <Cat> (738)
S7813

>  <Name> (738)
AMG319

>  <Synonyms> (738)
N/A

>  <Target> (738)
PI3K

>  <Form> (738)
Free Base

>  <CAS> (738)
1608125-21-8

>  <URL> (738)
http://www.selleckchem.com/products/amg319.html

$$$$
AZD3264.cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.2291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2818    8.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    6.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    4.5597    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2812    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    6.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1507    8.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278    9.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    8.2378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    5.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4201    3.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6353    4.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (739)
2557

>  <Formula> (739)
C21H23N5O4S

>  <MolWeight> (739)
441.50342

>  <Cat> (739)
S7851

>  <Name> (739)
AZD3264

>  <Synonyms> (739)
N/A

>  <Target> (739)
I¦ÊB/IKK

>  <Form> (739)
Free Base

>  <CAS> (739)
1609281-86-8

>  <URL> (739)
http://www.selleckchem.com/products/azd3264.html

$$$$
BAY 1895344.cdx
csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    9.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   10.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   10.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    9.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    8.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
  3 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 17  1  0  0  0  0
 22 27  1  1  0  0  0
 21 28  1  0  0  0  0
M  END
>  <Mol_ID> (740)
2560

>  <Formula> (740)
C20H22ClN7O

>  <MolWeight> (740)
411.88798

>  <Cat> (740)
S8666

>  <Name> (740)
BAY 1895344

>  <Synonyms> (740)
N/A

>  <Target> (740)
ATR

>  <Form> (740)
hydrochloride

>  <CAS> (740)
1876467-74-1(free base)

>  <URL> (740)
http://www.selleckchem.com/products/bay-1895344.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/08032010512D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    1.9087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  1  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (741)
2561

>  <Formula> (741)
C21H25ClN2O2

>  <MolWeight> (741)
372.8884

>  <Cat> (741)
S8483

>  <Name> (741)
CBL0137(CBL-0137)

>  <Synonyms> (741)
CBLC137, Curaxin 137

>  <Target> (741)
FACT,p53,NF-¦ÊB 

>  <Form> (741)
hydrochloride

>  <CAS> (741)
1197397-89-9

>  <URL> (741)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$

csChFnd80/08032010512D

  1  0  0  0  0  0  0  0  0  0999 V2000
   15.0250  -12.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (742)
2562

>  <Formula> (742)
R

>  <Cat> (742)
S5104

>  <Name> (742)
Tea polyphenol

>  <Synonyms> (742)
N/A

>  <Target> (742)
Others

>  <CAS> (742)
84650-60-2

>  <URL> (742)
http://www.selleckchem.com/products/tea-polyphenol.html

$$$$
S5121 Phytol.cdx
csChFnd80/08032010512D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (743)
2564

>  <Formula> (743)
C20H40O

>  <MolWeight> (743)
296.531

>  <Cat> (743)
S5121

>  <Name> (743)
Phytol

>  <Synonyms> (743)
trans-Phytol

>  <Target> (743)
PPAR¦Á

>  <Form> (743)
free base

>  <CAS> (743)
150-86-7

>  <URL> (743)
http://www.selleckchem.com/products/phytol.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/08032010512D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (744)
2567

>  <Formula> (744)
C8H16O2

>  <MolWeight> (744)
144.21144

>  <Cat> (744)
S3944

>  <Name> (744)
Valproic acid

>  <Synonyms> (744)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (744)
HDAC1

>  <Form> (744)
free base

>  <CAS> (744)
99-66-1

>  <URL> (744)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S5140 Cinene.cdx
csChFnd80/08032010512D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2116    2.0705    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2116    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (745)
2570

>  <Formula> (745)
C10H16

>  <MolWeight> (745)
136.23404

>  <Cat> (745)
S5140

>  <Name> (745)
Cinene

>  <Synonyms> (745)
Limonene, Dipentene, Cyclohexene, Eulimen|

>  <Target> (745)
Others

>  <Form> (745)
free base

>  <CAS> (745)
138-86-3

>  <URL> (745)
http://www.selleckchem.com/products/cinene.html

$$$$
S5103 lutein.cdx
csChFnd80/08032010512D

 42 43  0  0  0  0  0  0  0  0999 V2000
   26.6707    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8840    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6707    4.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4562    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9846    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7822    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8872    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4563    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2458    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    4.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0297    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3171    4.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8201    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0297    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6036    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3941    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7516    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5422    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3257    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8997    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    2.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4077    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    3.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
  8  3  1  0  0  0  0
M  END
>  <Mol_ID> (746)
2571

>  <Formula> (746)
C40H56O2

>  <MolWeight> (746)
568.87144

>  <Cat> (746)
S5103

>  <Name> (746)
lutein

>  <Synonyms> (746)
Xanthophyll, Xantofyl

>  <Target> (746)
Others

>  <Form> (746)
free base

>  <CAS> (746)
127-40-2

>  <URL> (746)
http://www.selleckchem.com/products/iutein.html

$$$$
S5119 Olivetol.cdx
csChFnd80/08032010512D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0401    3.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    4.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (747)
2572

>  <Formula> (747)
C11H16O2

>  <MolWeight> (747)
180.24354

>  <Cat> (747)
S5119

>  <Name> (747)
Olivetol

>  <Synonyms> (747)
5-Pentylresorcinol, 5-n-Amylresorcinol

>  <Target> (747)
CB1,CB2,CYP1A1,CYP2C19

>  <Form> (747)
free base

>  <CAS> (747)
500-66-3

>  <URL> (747)
http://www.selleckchem.com/products/olivetol.html

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/08032010512D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0629    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    3.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3949    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (748)
2578

>  <Formula> (748)
C5H11NO2Se

>  <MolWeight> (748)
196.10634

>  <Cat> (748)
S3973

>  <Name> (748)
L-SelenoMethionine

>  <Synonyms> (748)
N/A

>  <Target> (748)
ROS

>  <Form> (748)
free base

>  <CAS> (748)
3211-76-5

>  <URL> (748)
http://www.selleckchem.com/products/l-selenomethionine.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/08032010512D

 81 89  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.6114   11.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1344    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1143    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5143    4.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4090   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3889   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.2487    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0114   10.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0114   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  6  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 11  1  1  0  0  0
  3 12  1  6  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
 15 24  1  6  0  0  0
 14 25  1  1  0  0  0
 26 24  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  1  0  0  0
 31 34  1  6  0  0  0
 35 23  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 38  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 44  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 46  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 52  1  0  0  0  0
 36 57  1  1  0  0  0
 36 58  1  6  0  0  0
 58 59  1  0  0  0  0
 38 60  1  1  0  0  0
 37 61  1  6  0  0  0
 44 62  1  6  0  0  0
 43 63  1  1  0  0  0
 45 64  1  6  0  0  0
 52 65  1  1  0  0  0
 55 66  1  0  0  0  0
 55 67  1  0  0  0  0
 51 68  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  2  0  0  0  0
 53 80  1  0  0  0  0
 54 81  1  6  0  0  0
 50 81  1  6  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (749)
2580

>  <Formula> (749)
C54H83NaO23

>  <MolWeight> (749)
1123.21279

>  <Cat> (749)
S3770

>  <Name> (749)
Sodium Aescinate

>  <Synonyms> (749)
Escin sodium salt

>  <Target> (749)
Others

>  <Form> (749)
sodium salt

>  <CAS> (749)
20977-05-3

>  <URL> (749)
http://www.selleckchem.com/products/sodium-aescinate.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (750)
2582

>  <Formula> (750)
C10H14O

>  <MolWeight> (750)
150.21756

>  <Cat> (750)
S3788

>  <Name> (750)
Carvacrol

>  <Synonyms> (750)
cymophenol

>  <Target> (750)
Others

>  <Form> (750)
free base

>  <CAS> (750)
499-75-2

>  <URL> (750)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3860 Allicin.cdx
csChFnd80/08032010512D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.8980    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (751)
2587

>  <Formula> (751)
C6H10OS2

>  <MolWeight> (751)
162.273

>  <Cat> (751)
S3860

>  <Name> (751)
Allicin

>  <Synonyms> (751)
diallyl thiosulfinate

>  <Target> (751)
Others

>  <Form> (751)
free base

>  <CAS> (751)
539-86-6

>  <URL> (751)
http://www.selleckchem.com/products/allicin.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/08032010512D

 43 48  0  0  0  0  0  0  0  0999 V2000
    6.0914    6.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4396    7.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    8.1290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4455    6.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327    8.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    4.3250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6406    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    8.8388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3120    8.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    6.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553    8.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    3.0381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4117    4.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1561    7.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7177    5.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5041    8.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5391    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9534    2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 29  2  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 31  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 39  2  0  0  0  0
 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (752)
2590

>  <Formula> (752)
C30H26O13

>  <MolWeight> (752)
594.51964

>  <Cat> (752)
S5105

>  <Name> (752)
Proanthocyanidins

>  <Synonyms> (752)
condensed tannins

>  <Target> (752)
others

>  <Form> (752)
free base

>  <CAS> (752)
20347-71-1

>  <URL> (752)
http://www.selleckchem.com/products/proanthocyanidins.html

$$$$
S3891 Vincamine.cdx
csChFnd80/08032010512D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.0498    4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    3.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    3.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6096    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382    4.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    3.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    6.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    4.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    5.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  1  0  0  0
  6 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (753)
2593

>  <Formula> (753)
C21H26N2O3

>  <MolWeight> (753)
354.44274

>  <Cat> (753)
S3891

>  <Name> (753)
Vincamine

>  <Synonyms> (753)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (753)
Others

>  <Form> (753)
free base

>  <CAS> (753)
1617-90-9

>  <URL> (753)
http://www.selleckchem.com/products/vincamine.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/08032010512D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3289    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (754)
2596

>  <Formula> (754)
C18H24O

>  <MolWeight> (754)
256.38256

>  <Cat> (754)
S3813

>  <Name> (754)
Bakuchiol

>  <Synonyms> (754)
(S)-(+)-Bakuchiol

>  <Target> (754)
Immunology & Inflammation related

>  <Form> (754)
free base

>  <CAS> (754)
10309-37-2

>  <URL> (754)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
WT161.cdx
csChFnd80/08032010512D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (755)
2597

>  <Formula> (755)
C27H30N4O3

>  <MolWeight> (755)
458.5521

>  <Cat> (755)
S8495

>  <Name> (755)
WT161

>  <Synonyms> (755)
N/A

>  <Target> (755)
HDAC1,2,6

>  <Form> (755)
free base

>  <CAS> (755)
1206731-57-8

>  <URL> (755)
http://www.selleckchem.com/products/wt161.html

$$$$
Bromosporine.cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    8.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    9.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657    9.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969    8.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (756)
2603

>  <Formula> (756)
C17H20N6O4S

>  <MolWeight> (756)
404.4435

>  <Cat> (756)
S7233

>  <Name> (756)
Bromosporine

>  <Synonyms> (756)
N/A

>  <Target> (756)
Epigenetic Reader Domain

>  <Form> (756)
Free Base

>  <URL> (756)
http://www.selleckchem.com/products/bromosporine.html

$$$$
NSC 405020.cdx
csChFnd80/08032010512D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (757)
2606

>  <Formula> (757)
C12H15Cl2NO

>  <MolWeight> (757)
260.1596

>  <Cat> (757)
S8072

>  <Name> (757)
NSC 405020

>  <Synonyms> (757)
STK029746

>  <Target> (757)
MMP

>  <Form> (757)
Free Base

>  <CAS> (757)
2044451

>  <URL> (757)
http://www.selleckchem.com/products/nsc-405020.html

$$$$
AZD1080.cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    8.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    9.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    8.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6081    5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4734    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4102    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9775    5.6114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9045    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2692    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0712    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0080    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5753    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2059    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (758)
2607

>  <Formula> (758)
C19H18N4O2

>  <MolWeight> (758)
334.37182

>  <Cat> (758)
S7145

>  <Name> (758)
AZD1080

>  <Synonyms> (758)
N/A

>  <Target> (758)
GSK-3

>  <Form> (758)
Free Base

>  <CAS> (758)
612487-72-6

>  <URL> (758)
http://www.selleckchem.com/products/azd1080.html

$$$$
NSC319726.cdx
csChFnd80/08032010512D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8183    2.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1807    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (759)
2609

>  <Formula> (759)
C11H14N4S

>  <MolWeight> (759)
234.32066

>  <Cat> (759)
S7149

>  <Name> (759)
NSC319726

>  <Synonyms> (759)
N/A

>  <Target> (759)
p53

>  <Form> (759)
Free Base

>  <CAS> (759)
71555-25-4

>  <URL> (759)
http://www.selleckchem.com/products/nsc319726.html

$$$$
EPZ005687.cdx
csChFnd80/08032010512D

 40 45  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   10.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085   11.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   12.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   11.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   10.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 10  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 16 38  2  0  0  0  0
 18 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
>  <Mol_ID> (760)
2611

>  <Formula> (760)
C32H37N5O3

>  <MolWeight> (760)
539.66788

>  <Cat> (760)
S7004

>  <Name> (760)
EPZ005687

>  <Synonyms> (760)
N/A

>  <Target> (760)
Histone Methyltransferase

>  <Form> (760)
Free Base

>  <CAS> (760)
1396772-26-1

>  <URL> (760)
http://www.selleckchem.com/products/epz005687.html

$$$$
purmorphamine.cdx
csChFnd80/08032010512D

 39 45  0  0  0  0  0  0  0  0999 V2000
    8.5963    4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963    6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9278    4.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    4.1968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    6.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9278    6.7295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    6.2968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7507    5.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    8.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   11.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   10.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3604    3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672    9.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   11.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    9.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1628   10.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    8.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   12.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   10.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   13.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   11.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7298    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4236    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1624    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8563    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2257    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
 16  3  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  8  1  0  0  0  0
 18 10  1  0  0  0  0
 13 11  1  0  0  0  0
 12 14  1  0  0  0  0
 24 12  1  0  0  0  0
 25 12  1  0  0  0  0
 15 13  2  0  0  0  0
 26 13  1  0  0  0  0
 14 20  1  0  0  0  0
 19 14  2  0  0  0  0
 21 15  1  0  0  0  0
 28 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 16  1  0  0  0  0
 17 30  1  0  0  0  0
 17 29  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 34 21  1  0  0  0  0
 21 31  2  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 27 26  2  0  0  0  0
 31 27  1  0  0  0  0
 35 28  2  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 34 38  2  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (761)
2617

>  <Formula> (761)
C31H32N6O2

>  <MolWeight> (761)
520.62478

>  <Cat> (761)
S3042

>  <Name> (761)
Purmorphamine

>  <Synonyms> (761)
N/A

>  <Target> (761)
Hedgehog/Smoothened

>  <Form> (761)
Free Base

>  <CAS> (761)
483367-10-8

>  <URL> (761)
http://www.selleckchem.com/products/purmorphamine.html

$$$$
brefeldin A.cdx
csChFnd80/08032010512D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5129    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    3.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    2.4930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2791    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0077    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4292    2.1606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3560    3.5587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1086    4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440    2.9724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6630    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292    4.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9421    3.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  3 17  1  1  0  0  0
  5 18  2  0  0  0  0
 12 19  1  1  0  0  0
 10 20  1  6  0  0  0
 15 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (762)
2619

>  <Formula> (762)
C16H24O4

>  <MolWeight> (762)
280.35936

>  <Cat> (762)
S7046

>  <Name> (762)
Brefeldin A 

>  <Synonyms> (762)
BFA

>  <Target> (762)
ATPase

>  <Form> (762)
Free Base

>  <CAS> (762)
20350-15-6

>  <URL> (762)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
GSK2334470.cdx
csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3133    8.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  7  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 20 34  1  1  0  0  0
M  END
>  <Mol_ID> (763)
2621

>  <Formula> (763)
C25H34N8O

>  <MolWeight> (763)
462.59046

>  <Cat> (763)
S7087

>  <Name> (763)
GSK2334470

>  <Synonyms> (763)
N/A

>  <Target> (763)
PDK-1

>  <Form> (763)
Free Base

>  <CAS> (763)
1227911-45-6

>  <URL> (763)
http://www.selleckchem.com/products/gsk2334470.html

$$$$
TIC10.cdx
csChFnd80/08032010512D

 29 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 17 29  2  0  0  0  0
M  END
>  <Mol_ID> (764)
2623

>  <Formula> (764)
C24H26N4O

>  <MolWeight> (764)
386.48944

>  <Cat> (764)
S7127

>  <Name> (764)
TIC10 analogue

>  <Synonyms> (764)
TRAIL-inducing Compound 10

>  <Target> (764)
Akt

>  <Form> (764)
Free Base

>  <CAS> (764)
41276-02-2

>  <URL> (764)
http://www.selleckchem.com/products/tic10.html

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.9828    8.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458    8.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8959    7.0133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2232    5.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    5.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    6.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    5.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    6.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    7.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    8.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2352   10.4452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1022    9.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841   10.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545   10.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    5.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    4.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    3.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720    1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    3.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1125    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5374    7.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250    5.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7498    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9623    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
  6  8  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
  5 18  1  0  0  0  0
  3 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (765)
2624

>  <Formula> (765)
C22H22ClN5O2

>  <MolWeight> (765)
423.89538

>  <Cat> (765)
S7189

>  <Name> (765)
I-BET-762

>  <Synonyms> (765)
GSK525762, GSK525762A

>  <Target> (765)
Epigenetic Reader Domain

>  <Form> (765)
Free Base

>  <CAS> (765)
1260907-17-2

>  <URL> (765)
http://www.selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/08032010512D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    5.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8830    5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    6.4071    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  2  0  0  0  0
M  END
>  <Mol_ID> (766)
2625

>  <Formula> (766)
C16H10BrN3O2

>  <MolWeight> (766)
356.1735

>  <Cat> (766)
S7198

>  <Name> (766)
BIO

>  <Synonyms> (766)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (766)
GSK-3

>  <Form> (766)
Free Base

>  <CAS> (766)
667463-62-9

>  <URL> (766)
http://www.selleckchem.com/products/bio.html

$$$$
OAC1.cdx
csChFnd80/08032010512D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (767)
2628

>  <Formula> (767)
C14H11N3O

>  <MolWeight> (767)
237.25664

>  <Cat> (767)
S7217

>  <Name> (767)
OAC1

>  <Synonyms> (767)
Oct4-activating Compound 1

>  <Target> (767)
Others

>  <Form> (767)
Free Base

>  <CAS> (767)
300586-90-7

>  <URL> (767)
http://www.selleckchem.com/products/oac1.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/08032010512D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.1033    3.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    2.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    2.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128    6.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2190    5.6941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    4.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    5.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289    3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195    1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1026    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120    2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9251    3.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1034    2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 13 16  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (768)
2629

>  <Formula> (768)
C17H13N5

>  <MolWeight> (768)
287.31862

>  <Cat> (768)
S7223

>  <Name> (768)
RepSox

>  <Synonyms> (768)
E-616452, SJN 2511

>  <Target> (768)
TGF-beta/Smad

>  <Form> (768)
Free Base

>  <CAS> (768)
446859-33-2

>  <URL> (768)
http://www.selleckchem.com/products/repsox.html

$$$$
RGFP966.cdx
csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
   14.9843    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9843    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7719    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3470    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6217    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688    4.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    4.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    5.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    6.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330    7.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    7.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    5.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (769)
2630

>  <Formula> (769)
C21H19FN4O

>  <MolWeight> (769)
362.4001632

>  <Cat> (769)
S7229

>  <Name> (769)
RGFP966

>  <Synonyms> (769)
N/A

>  <Target> (769)
HDAC

>  <Form> (769)
Free Base

>  <CAS> (769)
1396841-57-8

>  <URL> (769)
http://www.selleckchem.com/products/rgfp966.html

$$$$
AZD2858.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  7  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (770)
2632

>  <Formula> (770)
C21H23N7O3S

>  <MolWeight> (770)
453.51742

>  <Cat> (770)
S7253

>  <Name> (770)
AZD2858

>  <Synonyms> (770)
N/A

>  <Target> (770)
GSK-3

>  <Form> (770)
Free Base

>  <CAS> (770)
486424-20-8

>  <URL> (770)
http://www.selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/08032010512D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  8 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (771)
2633

>  <Formula> (771)
C15H14O3

>  <MolWeight> (771)
242.26986

>  <Cat> (771)
S7261

>  <Name> (771)
Beta-Lapachone

>  <Synonyms> (771)
¦Â-Lapachone, ARQ-501

>  <Target> (771)
Topoisomerase

>  <Form> (771)
Free Base

>  <CAS> (771)
4707-32-8

>  <URL> (771)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
ZM39923 HCl.cdx
csChFnd80/08032010512D

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7377    0.0634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  1  6  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 15 19  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (772)
2634

>  <Formula> (772)
C23H26ClNO

>  <MolWeight> (772)
367.91164

>  <Cat> (772)
S8004

>  <Name> (772)
ZM 39923 HCl

>  <Synonyms> (772)
N/A

>  <Target> (772)
JAK

>  <Form> (772)
HCl

>  <CAS> (772)
1021868-92-7

>  <URL> (772)
http://www.selleckchem.com/products/zm-39923-hcl.html

$$$$
dynasore .cdx
csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <Mol_ID> (773)
2635

>  <Formula> (773)
C18H14N2O4

>  <MolWeight> (773)
322.31476

>  <Cat> (773)
S8047

>  <Name> (773)
Dynasore

>  <Synonyms> (773)
N/A

>  <Target> (773)
Dynamin

>  <Form> (773)
Free Base

>  <CAS> (773)
304448-55-3

>  <URL> (773)
http://www.selleckchem.com/products/dynasore.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/08032010512D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (774)
2636

>  <Formula> (774)
C12H11N3O

>  <MolWeight> (774)
213.23524

>  <Cat> (774)
S8076

>  <Name> (774)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (774)
N/A

>  <Target> (774)
Dehydrogenase

>  <Form> (774)
Free Base

>  <CAS> (774)
91396-88-2

>  <URL> (774)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
SGC 0946.cdx
csChFnd80/08032010512D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    4.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797    4.2666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5994    2.8791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9869    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6246    3.9110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6313    4.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0074    4.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    1.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6224    1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007    3.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2524    3.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0325    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6451    5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9273    1.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1054    0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3570    1.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4306    3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6779    3.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224    6.1518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (775)
2637

>  <Formula> (775)
C28H40BrN7O4

>  <MolWeight> (775)
618.5657

>  <Cat> (775)
S7079

>  <Name> (775)
SGC 0946

>  <Synonyms> (775)
N/A

>  <Target> (775)
Histone Methyltransferase

>  <Form> (775)
Free Base

>  <URL> (775)
http://www.selleckchem.com/products/sgc-0946.html

$$$$
Erastin.cdx
csChFnd80/08032010512D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.0222    7.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    7.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    4.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    3.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128    3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063    2.4220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3020    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    3.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    2.4220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0975    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1973    2.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5974    2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2962    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2984    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6973    3.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3970    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8019    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5042    6.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8019    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3973    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6949    6.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5019    8.4899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
>  <Mol_ID> (776)
2638

>  <Formula> (776)
C30H31ClN4O4

>  <MolWeight> (776)
547.04454

>  <Cat> (776)
S7242

>  <Name> (776)
Erastin

>  <Synonyms> (776)
N/A

>  <Target> (776)
Ferroptosis

>  <Form> (776)
Free Base

>  <CAS> (776)
571203-78-6

>  <URL> (776)
http://www.selleckchem.com/products/erastin.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/08032010512D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.3410    6.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738    6.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518    7.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4906    8.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    8.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2671    7.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    5.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    6.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    7.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    8.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062   10.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    3.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    1.3845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   10.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652   11.0566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    8.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    6.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    6.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    7.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    5.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    6.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    7.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    8.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   10.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   10.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4746    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4746    3.4844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6871    1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 28  1  0  0  0  0
 10 27  2  0  0  0  0
 24 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (777)
2640

>  <Formula> (777)
C26H27N5O5S2

>  <MolWeight> (777)
553.65308

>  <Cat> (777)
S7207

>  <Name> (777)
Ro 31-8220 Mesylate

>  <Synonyms> (777)
Bisindolylmaleimide IX Mesylate

>  <Target> (777)
PKC

>  <Form> (777)
Mesylate

>  <CAS> (777)
138489-18-6

>  <URL> (777)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/08032010512D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.7022    7.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    8.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271    7.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    5.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9095    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    3.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    3.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2691    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    1.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6308    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    3.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    5.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.2630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7007    5.9621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1310    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310    3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    5.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    7.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    4.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8140    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205    9.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    6.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    4.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 23  1  1  0  0  0
 20 26  2  0  0  0  0
 14 27  2  0  0  0  0
 17 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
 33 34  3  0  0  0  0
 15 33  1  0  0  0  0
 25 35  1  0  0  0  0
  9 36  1  1  0  0  0
  8 37  1  6  0  0  0
 22 38  1  1  0  0  0
 21 39  1  1  0  0  0
 12 40  1  6  0  0  0
M  END
>  <Mol_ID> (778)
2642

>  <Formula> (778)
C32H43NO4

>  <MolWeight> (778)
505.68812

>  <Cat> (778)
S8078

>  <Name> (778)
Bardoxolone Methyl

>  <Synonyms> (778)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (778)
I¦ÊB/IKK

>  <Form> (778)
Free Base

>  <CAS> (778)
218600-53-4

>  <URL> (778)
http://www.selleckchem.com/products/bardoxolone-methyl.html

$$$$
CZC24832.cdx
csChFnd80/08032010512D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20  8  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 20 19  2  0  0  0  0
  8 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (779)
2643

>  <Formula> (779)
C15H17FN6O2S

>  <MolWeight> (779)
364.3978832

>  <Cat> (779)
S7018

>  <Name> (779)
CZC24832

>  <Synonyms> (779)
N/A

>  <Target> (779)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (779)
Free Base

>  <CAS> (779)
1159824-67-5

>  <URL> (779)
http://www.selleckchem.com/products/czc24832.html

$$$$
SGI-1027.cdx
csChFnd80/08032010512D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (780)
2644

>  <Formula> (780)
C27H23N7O

>  <MolWeight> (780)
461.51782

>  <Cat> (780)
S7276

>  <Name> (780)
SGI-1027

>  <Synonyms> (780)
DNA Methyltransferase Inhibitor II

>  <Target> (780)
DNA Methyltransferase

>  <Form> (780)
Free Base

>  <CAS> (780)
1020149-73-8

>  <URL> (780)
http://www.selleckchem.com/products/sgi-1027.html

$$$$
ETP-46464.cdx
csChFnd80/08032010512D

 36 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  3  0  0  0  0
 12 36  2  0  0  0  0
M  END
>  <Mol_ID> (781)
2646

>  <Formula> (781)
C30H22N4O2

>  <MolWeight> (781)
470.52128

>  <Cat> (781)
S8050

>  <Name> (781)
ETP-46464

>  <Synonyms> (781)
N/A

>  <Target> (781)
mTOR

>  <Form> (781)
Free Base

>  <CAS> (781)
1345675-02-6

>  <URL> (781)
http://www.selleckchem.com/products/etp-46464.html

$$$$
XL388.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3331    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    2.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5955    3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    5.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9751    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4866    2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7438    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323    4.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8480    4.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3383    6.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1022    5.6937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1234    3.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0554    4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4234    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8234    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (782)
2648

>  <Formula> (782)
C23H22FN3O4S

>  <MolWeight> (782)
455.5018832

>  <Cat> (782)
S7035

>  <Name> (782)
XL388

>  <Synonyms> (782)
N/A

>  <Target> (782)
mTOR

>  <Form> (782)
Free Base

>  <CAS> (782)
1251156-08-7

>  <URL> (782)
http://www.selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/08032010512D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    8.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    7.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    3.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    5.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4190    5.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    6.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0287    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5245    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8940    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8307    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3981    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  4 16  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 16  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 16 17  1  0  0  0  0
 21 20  1  0  0  0  0
 19 18  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (783)
2650

>  <Formula> (783)
C24H27Cl2N5O

>  <MolWeight> (783)
472.41008

>  <Cat> (783)
S7306

>  <Name> (783)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (783)
BML-275,Compound C

>  <Target> (783)
AMPK

>  <Form> (783)
Dihydrochloride

>  <CAS> (783)
1219168-18-9

>  <URL> (783)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
Skepinone-L.cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.8858    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3045    2.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655    3.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947    5.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9982    5.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6142    2.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9436    2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2493    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2228    5.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    5.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    2.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3045    1.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    1.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    1.3511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9891    1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5845    4.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5736    3.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2035    2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1970    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5634    1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9434    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9496    4.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5524    0.7625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8498    2.0548    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 12  2  0  0  0  0
  3 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  6  0  0  0
 14 17  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 23 24  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <Mol_ID> (784)
2654

>  <Formula> (784)
C24H21F2NO4

>  <MolWeight> (784)
425.4246464

>  <Cat> (784)
S7214

>  <Name> (784)
Skepinone-L

>  <Synonyms> (784)
N/A

>  <Target> (784)
p38 MAPK

>  <Form> (784)
Free Base

>  <CAS> (784)
1221485-83-1

>  <URL> (784)
http://www.selleckchem.com/products/skepinone-l.html

$$$$
bms-345541.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (785)
2708

>  <Formula> (785)
C14H17N5

>  <MolWeight> (785)
255.31828

>  <Cat> (785)
S8044

>  <Name> (785)
bms-345541

>  <Synonyms> (785)
N/A

>  <Target> (785)
I¦ÊB/IKK

>  <Form> (785)
Free Base

>  <CAS> (785)
445430-58-0

>  <URL> (785)
http://www.selleckchem.com/products/bms-345541.html

$$$$
BMS-833923 (XL139).cdx
csChFnd80/08032010512D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 12  1  0  0  0  0
M  END
>  <Mol_ID> (786)
2709

>  <Formula> (786)
C30H27N5O

>  <MolWeight> (786)
473.56828

>  <Cat> (786)
S7138

>  <Name> (786)
BMS-833923 (XL139)

>  <Synonyms> (786)
XL139

>  <Target> (786)
Hedgehog/Smoothened

>  <Form> (786)
Free Base

>  <CAS> (786)
1059734-66-5

>  <URL> (786)
http://www.selleckchem.com/products/bms-833923.html

$$$$
EPZ-6438 (E7438).cdx
csChFnd80/08032010512D

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.4207   12.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   13.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   11.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073   10.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    9.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198   11.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 22 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (787)
2710

>  <Formula> (787)
C34H44N4O4

>  <MolWeight> (787)
572.73756

>  <Cat> (787)
S7128

>  <Name> (787)
Tazemetostat (EPZ-6438)

>  <Synonyms> (787)
E7438

>  <Target> (787)
Histone Methyltransferase

>  <Form> (787)
Free Base

>  <CAS> (787)
1403254-99-8

>  <URL> (787)
http://www.selleckchem.com/products/epz-6438.html

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (788)
2712

>  <Formula> (788)
C20H22N2O5

>  <MolWeight> (788)
370.39908

>  <Cat> (788)
S7295

>  <Name> (788)
RVX-208(RVX-000222)

>  <Synonyms> (788)
RVX-000222

>  <Target> (788)
Epigenetic Reader Domain

>  <Form> (788)
Free Base

>  <CAS> (788)
1044870-39-4

>  <URL> (788)
http://www.selleckchem.com/products/rvx-208.html

$$$$
XL019.cdx
csChFnd80/08032010512D

 33 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    6.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    7.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079    8.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  1  0  0  0
M  END
>  <Mol_ID> (789)
2713

>  <Formula> (789)
C25H28N6O2

>  <MolWeight> (789)
444.52882

>  <Cat> (789)
S7036

>  <Name> (789)
XL019

>  <Synonyms> (789)
N/A

>  <Target> (789)
JAK

>  <Form> (789)
Free Base

>  <CAS> (789)
945755-56-6

>  <URL> (789)
http://www.selleckchem.com/products/xl019.html

$$$$
UNC1999.cdx
csChFnd80/08032010512D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    5.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9517    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579    4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  2  0  0  0  0
 35 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (790)
2719

>  <Formula> (790)
C33H43N7O2

>  <MolWeight> (790)
569.74022

>  <Cat> (790)
S7165

>  <Name> (790)
UNC1999

>  <Synonyms> (790)
N/A

>  <Target> (790)
Histone Methyltransferase

>  <Form> (790)
Free Base

>  <CAS> (790)
1431612-23-5

>  <URL> (790)
http://www.selleckchem.com/products/unc1999.html

$$$$
JIB04 (NSC693627).cdx
csChFnd80/08032010512D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (791)
2721

>  <Formula> (791)
C17H13ClN4

>  <MolWeight> (791)
308.76492

>  <Cat> (791)
S7281

>  <Name> (791)
JIB04 (NSC693627)

>  <Synonyms> (791)
NSC693627

>  <Target> (791)
Histone demethylases

>  <Form> (791)
Free Base

>  <CAS> (791)
199596-05-9

>  <URL> (791)
http://www.selleckchem.com/products/jib-04.html

$$$$
Mdivi-1.cdx
csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6495    0.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    4.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    4.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499    6.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4582    7.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6829    4.9496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.7355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    0.0284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 16 18  1  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
  3 12  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (792)
2724

>  <Formula> (792)
C15H10Cl2N2O2S

>  <MolWeight> (792)
353.2231

>  <Cat> (792)
S7162

>  <Name> (792)
Mdivi-1

>  <Synonyms> (792)
N/A

>  <Target> (792)
Dynamin

>  <Form> (792)
Free Base

>  <CAS> (792)
338967-87-6

>  <URL> (792)
http://www.selleckchem.com/products/mdivi-1.html

$$$$
MM-102.cdx
csChFnd80/08032010512D

 48 50  0  0  0  0  0  0  0  0999 V2000
    8.6543   11.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2919   10.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4661    9.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5541   10.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0524   11.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4560    8.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937    7.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8083    9.1037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7983    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1506    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4359    6.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1405    7.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4928    7.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8552    9.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8652   10.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0836    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7213    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7112    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0635    4.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4259    5.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2074    9.5632    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3489    2.7046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1138    7.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615    7.0267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1037    6.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    8.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    8.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    4.9497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    7.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    5.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    3.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    5.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    6.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    8.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6543    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 12 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 12  1  0  0  0  0
 15 23  1  0  0  0  0
 20 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  6  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 35 42  1  0  0  0  0
 29 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (793)
2726

>  <Formula> (793)
C35H49F2N7O4

>  <MolWeight> (793)
669.8048664

>  <Cat> (793)
S7265

>  <Name> (793)
MM-102

>  <Synonyms> (793)
HMTase Inhibitor IX

>  <Target> (793)
Histone Methyltransferase

>  <Form> (793)
Free Base

>  <CAS> (793)
1417329-24-8

>  <URL> (793)
http://www.selleckchem.com/products/mm-102.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/08032010512D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865    2.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  4 27  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
M  END
>  <Mol_ID> (794)
2727

>  <Formula> (794)
C28H32N4O3

>  <MolWeight> (794)
472.57868

>  <Cat> (794)
S8057

>  <Name> (794)
Pacritinib (SB1518)

>  <Synonyms> (794)
N/A

>  <Target> (794)
JAK

>  <Form> (794)
Free Base

>  <CAS> (794)
937272-79-2

>  <URL> (794)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
JSH-23.cdx
csChFnd80/08032010512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
  7  9  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (795)
2729

>  <Formula> (795)
C16H20N2

>  <MolWeight> (795)
240.3434

>  <Cat> (795)
S7351

>  <Name> (795)
JSH-23

>  <Synonyms> (795)
N/A

>  <Target> (795)
NF-¦ÊB

>  <Form> (795)
Free Base

>  <CAS> (795)
749886-87-1

>  <URL> (795)
http://www.selleckchem.com/products/jsh-23.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/08032010512D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (796)
2731

>  <Formula> (796)
C20H25N3O2

>  <MolWeight> (796)
339.4314

>  <Cat> (796)
S7292

>  <Name> (796)
RG2833 (RGFP109)

>  <Synonyms> (796)
N/A

>  <Target> (796)
HDAC

>  <Form> (796)
Free Base

>  <CAS> (796)
1215493-56-3

>  <URL> (796)
http://www.selleckchem.com/products/rg2833-rgfp109.html

$$$$
WZ4003.cdx
csChFnd80/08032010512D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.8497   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (797)
2735

>  <Formula> (797)
C25H29ClN6O3

>  <MolWeight> (797)
496.98916

>  <Cat> (797)
S7317

>  <Name> (797)
WZ4003

>  <Synonyms> (797)
N/A

>  <Target> (797)
AMPK

>  <Form> (797)
Free Base

>  <CAS> (797)
1214265-58-3

>  <URL> (797)
http://www.selleckchem.com/products/wz4003.html

$$$$
ID-8.cdx
csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0664    2.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192    2.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2735    3.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5637    4.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9855    5.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0403    6.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927    6.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    5.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967    4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    7.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6662    3.1611    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2392    1.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860    4.2960    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.6078    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
  2 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (798)
2736

>  <Formula> (798)
C16H14N2O4

>  <MolWeight> (798)
298.29336

>  <Cat> (798)
S7327

>  <Name> (798)
ID-8

>  <Synonyms> (798)
N/A

>  <Target> (798)
DYRK

>  <Form> (798)
Free Base

>  <CAS> (798)
147591-46-6

>  <URL> (798)
http://www.selleckchem.com/products/id-8.html

$$$$
NMS-873.cdx
csChFnd80/08032010512D

 36 40  0  0  0  0  0  0  0  0999 V2000
   12.9647    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3896    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3896    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3098    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8772    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4772    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0445    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6727    5.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6413    4.5903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6817    5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0511    5.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7511    6.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8143    7.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5353    6.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3412    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3008    6.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693    5.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186    3.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501    3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4275    1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    4.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    4.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557    2.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.4987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    3.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (799)
2738

>  <Formula> (799)
C27H28N4O3S2

>  <MolWeight> (799)
520.66622

>  <Cat> (799)
S7285

>  <Name> (799)
NMS-873

>  <Synonyms> (799)
N/A

>  <Target> (799)
p97

>  <Form> (799)
Free Base

>  <CAS> (799)
1418013-75-8

>  <URL> (799)
http://www.selleckchem.com/products/nms-873.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/08032010512D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2743    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (800)
2739

>  <Formula> (800)
C17H16O4

>  <MolWeight> (800)
284.30654

>  <Cat> (800)
S7414

>  <Name> (800)
Caffeic acid phenethyl ester(CAPE)

>  <Synonyms> (800)
CAPE, Phenylethyl Caffeate

>  <Target> (800)
NF-¦ÊB

>  <Form> (800)
Free Base

>  <CAS> (800)
104594-70-9

>  <URL> (800)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
LGK-974.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (801)
2741

>  <Formula> (801)
C23H20N6O

>  <MolWeight> (801)
396.4445

>  <Cat> (801)
S7143

>  <Name> (801)
LGK-974

>  <Synonyms> (801)
N/A

>  <Target> (801)
Wnt/beta-catenin

>  <Form> (801)
Free Base

>  <CAS> (801)
1243244-14-5

>  <URL> (801)
http://www.selleckchem.com/products/lgk-974.html

$$$$
AZ20.cdx
csChFnd80/08032010512D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 25  1  0  0  0  0
 15 29  1  1  0  0  0
M  END
>  <Mol_ID> (802)
2745

>  <Formula> (802)
C21H24N4O3S

>  <MolWeight> (802)
412.50526

>  <Cat> (802)
S7050

>  <Name> (802)
AZ20

>  <Synonyms> (802)
N/A

>  <Target> (802)
ATM/ATR

>  <Form> (802)
Free Base

>  <CAS> (802)
1233339-22-4

>  <URL> (802)
http://www.selleckchem.com/products/az20.html

$$$$
LM-3096 IWP L6.cdx
csChFnd80/08032010512D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
  8 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33  8  1  0  0  0  0
M  END
>  <Mol_ID> (803)
2747

>  <Formula> (803)
C25H20N4O2S2

>  <MolWeight> (803)
472.5819

>  <Cat> (803)
S7301

>  <Name> (803)
IWP L6

>  <Synonyms> (803)
Porcn Inhibitor III

>  <Target> (803)
Wnt/beta-catenin

>  <Form> (803)
Free Base

>  <CAS> (803)
1427782-89-5

>  <URL> (803)
http://www.selleckchem.com/products/iwp-l6.html

$$$$
SGC-CBP30.cdx
csChFnd80/08032010512D

 36 40  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    2.5965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    4.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    6.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866    6.4843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9233    5.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    7.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5074    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3074    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7074    2.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3074    0.0918    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886    8.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    9.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844   10.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150   10.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    8.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 13  1  0  0  0  0
M  END
>  <Mol_ID> (804)
2748

>  <Formula> (804)
C28H33ClN4O3

>  <MolWeight> (804)
509.03962

>  <Cat> (804)
S7256

>  <Name> (804)
SGC-CBP30

>  <Synonyms> (804)
N/A

>  <Target> (804)
Epigenetic Reader Domain

>  <Form> (804)
Free Base

>  <URL> (804)
http://www.selleckchem.com/products/sgc-cbp30.html

$$$$
VE-822.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    9.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   10.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531   12.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   11.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   10.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    9.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    9.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300   10.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606   11.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683   11.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224   10.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2453   11.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6376   11.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (805)
2750

>  <Formula> (805)
C24H25N5O3S

>  <MolWeight> (805)
463.552

>  <Cat> (805)
S7102

>  <Name> (805)
VE-822

>  <Synonyms> (805)
N/A

>  <Target> (805)
ATM/ATR

>  <Form> (805)
Free Base

>  <CAS> (805)
1232416-25-9

>  <URL> (805)
http://www.selleckchem.com/products/ve-822.html

$$$$
LM-3228 AR-A014418.cdx
csChFnd80/08032010512D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.9176    5.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    4.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    3.6592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    5.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    4.5800    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    3.3076    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6223    3.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    3.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2551    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8929    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8929    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (806)
2751

>  <Formula> (806)
C12H12N4O4S

>  <MolWeight> (806)
308.31308

>  <Cat> (806)
S7435

>  <Name> (806)
AR-A014418

>  <Synonyms> (806)
GSK-3¦Â Inhibitor VIII

>  <Target> (806)
GSK-3

>  <Form> (806)
Free Base

>  <CAS> (806)
487021-52-3

>  <URL> (806)
http://www.selleckchem.com/products/ar-a014418.html

$$$$
LM-3151 K 02288.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (807)
2752

>  <Formula> (807)
C20H20N2O4

>  <MolWeight> (807)
352.3838

>  <Cat> (807)
S7359

>  <Name> (807)
K02288

>  <Synonyms> (807)
N/A

>  <Target> (807)
TGF-beta/Smad

>  <Form> (807)
Free Base

>  <CAS> (807)
1431985-92-0

>  <URL> (807)
http://www.selleckchem.com/products/k02288.html

$$$$
MK8745.cdx
csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5905    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8273    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4579    6.2850    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
>  <Mol_ID> (808)
2755

>  <Formula> (808)
C20H19ClFN5OS

>  <MolWeight> (808)
431.9141632

>  <Cat> (808)
S7065

>  <Name> (808)
MK8745

>  <Synonyms> (808)
N/A

>  <Target> (808)
Aurora Kinase

>  <Form> (808)
Free Base

>  <CAS> (808)
885325-71-3

>  <URL> (808)
http://www.selleckchem.com/products/mk-8745.html

$$$$
FLI-06.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2907    8.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    9.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
  6 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 21  1  0  0  0  0
  4 15  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  2 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (809)
2758

>  <Formula> (809)
C25H30N2O5

>  <MolWeight> (809)
438.5161

>  <Cat> (809)
S7399

>  <Name> (809)
FLI-06

>  <Synonyms> (809)
N/A

>  <Target> (809)
Gamma-secretase

>  <Form> (809)
Free Base

>  <CAS> (809)
313967-18-9

>  <URL> (809)
http://www.selleckchem.com/products/fli-06.html

$$$$
Atglistatin.cdx
csChFnd80/08032010512D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (810)
2760

>  <Formula> (810)
C17H21N3O

>  <MolWeight> (810)
283.36814

>  <Cat> (810)
S7364

>  <Name> (810)
Atglistatin

>  <Synonyms> (810)
N/A

>  <Target> (810)
Lipase

>  <Form> (810)
Free Base

>  <CAS> (810)
1469924-27-3

>  <URL> (810)
http://www.selleckchem.com/products/atglistatin.html

$$$$
LM-3229 ME 0328.cdx
csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
>  <Mol_ID> (811)
2762

>  <Formula> (811)
C19H19N3O2

>  <MolWeight> (811)
321.37306

>  <Cat> (811)
S7438

>  <Name> (811)
ME0328

>  <Synonyms> (811)
N/A

>  <Target> (811)
PARP

>  <Form> (811)
Free Base

>  <CAS> (811)
1445251-22-8

>  <URL> (811)
http://www.selleckchem.com/products/me0328.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/08032010512D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.2540    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8499    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5530    4.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6790    2.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8912    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1036    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6787    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1037    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3160    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8914    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3162    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5284    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7409    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7409    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9533    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (812)
2763

>  <Formula> (812)
C17H30N2O5

>  <MolWeight> (812)
342.4305

>  <Cat> (812)
S7393

>  <Name> (812)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (812)
E-64d

>  <Target> (812)
Cysteine Protease

>  <Form> (812)
Free Base

>  <CAS> (812)
88321-09-9

>  <URL> (812)
http://www.selleckchem.com/products/Aloxistatin.html

$$$$
BTB06584.cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.0373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.1876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (813)
2764

>  <Formula> (813)
C19H12ClNO6S

>  <MolWeight> (813)
417.81968

>  <Cat> (813)
S7460

>  <Name> (813)
BTB06584

>  <Synonyms> (813)
N/A

>  <Target> (813)
ATPase

>  <Form> (813)
Free Base

>  <CAS> (813)
219793-45-0

>  <URL> (813)
http://www.selleckchem.com/products/btb06584.html

$$$$
NSC697923.cdx
csChFnd80/08032010512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    8.0660    1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4660    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4660    1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    2.9152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    4.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.3923    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.5660    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    1.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    4.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (814)
2767

>  <Formula> (814)
C11H9NO5S

>  <MolWeight> (814)
267.25786

>  <Cat> (814)
S7142

>  <Name> (814)
NSC697923

>  <Synonyms> (814)
N/A

>  <Target> (814)
E2 conjugating

>  <Form> (814)
Free Base

>  <CAS> (814)
343351-67-7

>  <URL> (814)
http://www.selleckchem.com/products/nsc697923.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/08032010512D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7  8  2  0  0  0  0
  2 13  1  0  0  0  0
M  END
>  <Mol_ID> (815)
2771

>  <Formula> (815)
C7H9N5S

>  <MolWeight> (815)
195.24486

>  <Cat> (815)
S7470

>  <Name> (815)
Triapine

>  <Synonyms> (815)
3-AP

>  <Target> (815)
DNA/RNA Synthesis

>  <Form> (815)
Free Base

>  <CAS> (815)
236392-56-6

>  <URL> (815)
http://www.selleckchem.com/products/triapine.html

$$$$
UNC669.cdx
csChFnd80/08032010512D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (816)
2772

>  <Formula> (816)
C15H20BrN3O

>  <MolWeight> (816)
338.2428

>  <Cat> (816)
S7373

>  <Name> (816)
UNC669

>  <Synonyms> (816)
N/A

>  <Target> (816)
Epigenetic Reader Domain

>  <Form> (816)
Free Base

>  <CAS> (816)
1314241-44-5

>  <URL> (816)
http://www.selleckchem.com/products/unc669.html

$$$$
LDN193189 HCl.cdx
csChFnd80/08032010512D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8454    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4537    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5169    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9495    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3189    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2557    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8231    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6251    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5619    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1293    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7599    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.8179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
M  END
>  <Mol_ID> (817)
2773

>  <Formula> (817)
C25H23ClN6

>  <MolWeight> (817)
442.94332

>  <Cat> (817)
S7507

>  <Name> (817)
LDN193189 HCl

>  <Synonyms> (817)
N/A

>  <Target> (817)
TGF-beta/Smad

>  <Form> (817)
Hydrochloride

>  <CAS> (817)
1062368-62-0

>  <URL> (817)
http://www.selleckchem.com/products/ldn-193189-HCl.html

$$$$
LM-3243 CRT0044876.cdx
csChFnd80/08032010512D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4357    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    4.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.7002    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8631    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0756    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (818)
2774

>  <Formula> (818)
C9H6N2O4

>  <MolWeight> (818)
206.15494

>  <Cat> (818)
S7449

>  <Name> (818)
CRT0044876

>  <Synonyms> (818)
NSC 69877

>  <Target> (818)
DNA/RNA Synthesis

>  <Form> (818)
Free Base

>  <CAS> (818)
6960-45-8

>  <URL> (818)
http://www.selleckchem.com/products/crt0044876.html

$$$$
1-Azakenpaullone.cdx
csChFnd80/08032010512D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.5137    3.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    3.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793    2.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    6.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    5.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010    6.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    5.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    3.7469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9628    2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694    7.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7786    0.7690    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    6.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    5.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
 10  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  5  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
 18  8  1  0  0  0  0
  9 10  1  0  0  0  0
 13  9  2  0  0  0  0
 19 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  2  0  0  0  0
 20 19  1  0  0  0  0
M  END
>  <Mol_ID> (819)
2776

>  <Formula> (819)
C15H10BrN3O

>  <MolWeight> (819)
328.1634

>  <Cat> (819)
S7193

>  <Name> (819)
1-Azakenpaullone

>  <Synonyms> (819)
N/A

>  <Target> (819)
GSK-3

>  <Form> (819)
Free Base

>  <CAS> (819)
676596-65-9

>  <URL> (819)
http://www.selleckchem.com/products/1-azakenpaullone.html

$$$$
OTX015.cdx
csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6699    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    6.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    7.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5824    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    8.6669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210    6.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    7.6978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    6.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150    9.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   10.8213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    9.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   10.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202    7.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724    6.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    7.1691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598    5.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896    6.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6769    4.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6291    3.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9940    4.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4067    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4545    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9463    3.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 13  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
>  <Mol_ID> (820)
2780

>  <Formula> (820)
C25H22ClN5O2S

>  <MolWeight> (820)
491.99248

>  <Cat> (820)
S7360

>  <Name> (820)
OTX015

>  <Synonyms> (820)
N/A

>  <Target> (820)
BET

>  <Form> (820)
Free Base

>  <CAS> (820)
202590-98-5

>  <URL> (820)
http://www.selleckchem.com/products/otx015.html

$$$$
LM-3267.cdx
csChFnd80/08032010512D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (821)
2783

>  <Formula> (821)
C19H23N3O3

>  <MolWeight> (821)
341.40422

>  <Cat> (821)
S7473

>  <Name> (821)
Nexturastat A

>  <Synonyms> (821)
N/A

>  <Target> (821)
Nexturastat A

>  <Form> (821)
Free Base

>  <CAS> (821)
1403783-31-2

>  <URL> (821)
http://www.selleckchem.com/products/nexturastat-a.html

$$$$
ML347.cdx
csChFnd80/08032010512D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8308    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1370    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7044    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3350    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (822)
2787

>  <Formula> (822)
C22H16N4O

>  <MolWeight> (822)
352.38864

>  <Cat> (822)
S7148

>  <Name> (822)
ML347

>  <Synonyms> (822)
N/A

>  <Target> (822)
TGF-beta/Smad

>  <Form> (822)
Free Base

>  <CAS> (822)
1062368-49-3

>  <URL> (822)
http://www.selleckchem.com/products/ml347.html

$$$$
VER-49009.cdx
csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    5.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    7.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    7.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    3.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    8.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    8.3137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7979    3.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    2.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    1.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816    1.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245    4.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940    4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    5.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    6.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    6.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920    5.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9322    7.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2972    7.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854    2.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1602    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2893    2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (823)
2788

>  <Formula> (823)
C19H18ClN3O4

>  <MolWeight> (823)
387.81692

>  <Cat> (823)
S7458

>  <Name> (823)
VER-49009

>  <Synonyms> (823)
CCT0129397

>  <Target> (823)
HSP

>  <Form> (823)
Free Base

>  <CAS> (823)
940289-57-6

>  <URL> (823)
http://www.selleckchem.com/products/ver-49009.html

$$$$
DMH1.cdx
csChFnd80/08032010512D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0496    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0391    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6064    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4085    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3452    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9126    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (824)
2791

>  <Formula> (824)
C24H20N4O

>  <MolWeight> (824)
380.4418

>  <Cat> (824)
S7146

>  <Name> (824)
DMH1

>  <Synonyms> (824)
N/A

>  <Target> (824)
TGF-beta/Smad

>  <Form> (824)
Free Base

>  <CAS> (824)
1206711-16-1

>  <URL> (824)
http://www.selleckchem.com/products/dmh1.html

$$$$
LDN-212854.cdx
csChFnd80/08032010512D

 31 36  0  0  0  0  0  0  0  0999 V2000
    7.2578    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4453    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8147    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6167    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5535    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1209    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7514    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (825)
2792

>  <Formula> (825)
C25H22N6

>  <MolWeight> (825)
406.48238

>  <Cat> (825)
S7147

>  <Name> (825)
LDN-212854

>  <Synonyms> (825)
BMP Inhibitor III

>  <Target> (825)
TGF-beta/Smad

>  <Form> (825)
Free Base

>  <CAS> (825)
1432597-26-6

>  <URL> (825)
http://www.selleckchem.com/products/ldn-212854.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/08032010512D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4259    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1370    4.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4810    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (826)
2795

>  <Formula> (826)
C15H26N2O5

>  <MolWeight> (826)
314.37734

>  <Cat> (826)
S7392

>  <Name> (826)
Loxistatin Acid (E-64C)

>  <Synonyms> (826)
NSC 694279, EP 475

>  <Target> (826)
Cysteine Protease

>  <Form> (826)
Free Base

>  <CAS> (826)
76684-89-4

>  <URL> (826)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/08032010512D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (827)
2796

>  <Formula> (827)
C6H9NO5

>  <MolWeight> (827)
175.13936

>  <Cat> (827)
S7483

>  <Name> (827)
DMOG

>  <Synonyms> (827)
Dimethyloxalylglycine

>  <Target> (827)
Hydroxylase

>  <Form> (827)
Free Base

>  <CAS> (827)
89464-63-1

>  <URL> (827)
http://www.selleckchem.com/products/dmog.html

$$$$
Trelagliptin.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  1  0  0  0
  8  9  3  0  0  0  0
M  END
>  <Mol_ID> (828)
2797

>  <Formula> (828)
C18H20FN5O2

>  <MolWeight> (828)
357.3821032

>  <Cat> (828)
S7513

>  <Name> (828)
Trelagliptin

>  <Synonyms> (828)
SYR-472

>  <Target> (828)
DPP-4

>  <Form> (828)
Free Base

>  <CAS> (828)
865759-25-7

>  <URL> (828)
http://www.selleckchem.com/products/trelagliptin.html

$$$$
PU-H71.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.3066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.7393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    6.6066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    5.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    3.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720    4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    2.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0720    2.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0720    5.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695    6.6066    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393    1.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3720    0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    1.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 12 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 12  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (829)
2798

>  <Formula> (829)
C18H21IN6O2S

>  <MolWeight> (829)
512.36781

>  <Cat> (829)
S8039

>  <Name> (829)
PU-H71

>  <Synonyms> (829)
NSC 750424

>  <Target> (829)
HSP 

>  <Form> (829)
Free Base

>  <CAS> (829)
873436-91-0

>  <URL> (829)
http://www.selleckchem.com/products/pu-h71.html

$$$$
NMS-E973.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7660    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    5.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493    6.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    7.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9263    7.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4957    8.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6729    9.7456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2805    9.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2423   11.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 10  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (830)
2799

>  <Formula> (830)
C22H22N4O7

>  <MolWeight> (830)
454.43268

>  <Cat> (830)
S7282

>  <Name> (830)
NMS-E973

>  <Synonyms> (830)
N/A

>  <Target> (830)
HSP

>  <Form> (830)
Free Base

>  <CAS> (830)
1253584-84-7

>  <URL> (830)
http://www.selleckchem.com/products/nms-e973.html

$$$$
OG-L002.cdx
csChFnd80/08032010512D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9746    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 14 11  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 14  1  0  0  0  0
 15 17  1  6  0  0  0
M  END
>  <Mol_ID> (831)
2800

>  <Formula> (831)
C15H15NO

>  <MolWeight> (831)
225.2857

>  <Cat> (831)
S7237

>  <Name> (831)
OG-L002

>  <Synonyms> (831)
N/A

>  <Target> (831)
Histone demethylases

>  <Form> (831)
Free Base

>  <CAS> (831)
1357302-64-7

>  <URL> (831)
http://www.selleckchem.com/products/og-l002.html

$$$$
C646.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8087    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.5087    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8413    9.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    9.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   10.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571   11.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   10.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    9.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    8.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    6.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    6.9711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3814    8.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4182    9.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9587    5.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273    4.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7081    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9991    4.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0865    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (832)
2801

>  <Formula> (832)
C24H19N3O6

>  <MolWeight> (832)
445.42416

>  <Cat> (832)
S7152

>  <Name> (832)
C646

>  <Synonyms> (832)
N/A

>  <Target> (832)
Histone Acetyltransferase

>  <Form> (832)
Free Base

>  <CAS> (832)
328968-36-1

>  <URL> (832)
http://www.selleckchem.com/products/c646.html

$$$$
UNC1215.cdx
csChFnd80/08032010512D

 39 44  0  0  0  0  0  0  0  0999 V2000
    8.2779    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9113    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9807    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0439    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 14 26  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 35  1  0  0  0  0
M  END
>  <Mol_ID> (833)
2802

>  <Formula> (833)
C32H43N5O2

>  <MolWeight> (833)
529.71612

>  <Cat> (833)
S7088

>  <Name> (833)
UNC1215

>  <Synonyms> (833)
N/A

>  <Target> (833)
Epigenetic Reader Domain

>  <Form> (833)
Free Base

>  <CAS> (833)
1415800-43-9

>  <URL> (833)
http://www.selleckchem.com/products/nuc1215.html

$$$$
LM-3093 AZD9291.cdx
csChFnd80/08032010512D

 37 40  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (834)
2803

>  <Formula> (834)
C28H33N7O2

>  <MolWeight> (834)
499.60732

>  <Cat> (834)
S7297

>  <Name> (834)
AZD9291

>  <Synonyms> (834)
N/A

>  <Target> (834)
EGFR

>  <Form> (834)
Free Base

>  <CAS> (834)
1421373-65-0

>  <URL> (834)
http://www.selleckchem.com/products/azd9291.html

$$$$
LM-3086.cdx
csChFnd80/08032010512D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (835)
2809

>  <Formula> (835)
C17H12N2O

>  <MolWeight> (835)
260.28998

>  <Cat> (835)
S7289

>  <Name> (835)
PFK15

>  <Synonyms> (835)
PFK-015

>  <Target> (835)
Others

>  <Form> (835)
Free Base

>  <CAS> (835)
4382-63-2

>  <URL> (835)
http://www.selleckchem.com/products/pfk15.html

$$$$
HS-173.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    4.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    4.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    7.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    9.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 17 18  1  0  0  0  0
 12 11  1  0  0  0  0
  9 10  1  0  0  0  0
 14 13  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  2  0  0  0  0
  8 24  2  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (836)
2810

>  <Formula> (836)
C21H18N4O4S

>  <MolWeight> (836)
422.45702

>  <Cat> (836)
S7356

>  <Name> (836)
HS-173

>  <Synonyms> (836)
N/A

>  <Target> (836)
PI3K

>  <Form> (836)
Free Base

>  <CAS> (836)
1276110-06-5

>  <URL> (836)
http://www.selleckchem.com/products/hs-173.html

$$$$
Z-FA-FMK.cdx
csChFnd80/08032010512D

 28 29  0  0  0  0  0  0  0  0999 V2000
    8.4710    2.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4710    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    2.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    4.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    2.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    2.1053    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8387    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0518    4.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    7.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    4.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3164    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1035    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5228    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3164    4.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7358    2.8028    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (837)
2812

>  <Formula> (837)
C21H23FN2O4

>  <MolWeight> (837)
386.4167232

>  <Cat> (837)
S7391

>  <Name> (837)
Z-FA-FMK

>  <Synonyms> (837)
N/A

>  <Target> (837)
Cysteine Protease

>  <Form> (837)
Free Base

>  <CAS> (837)
197855-65-5

>  <URL> (837)
http://www.selleckchem.com/products/z-fa-fmk.html

$$$$
LM-3134 CH5138303.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
  6 20  1  0  0  0  0
 11 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (838)
2813

>  <Formula> (838)
C19H18ClN5O2S

>  <MolWeight> (838)
415.89652

>  <Cat> (838)
S7340

>  <Name> (838)
CH5138303

>  <Synonyms> (838)
N/A

>  <Target> (838)
HSP (e.g. HSP90)

>  <Form> (838)
Free Base

>  <CAS> (838)
959763-06-5

>  <URL> (838)
http://www.selleckchem.com/products/ch5138303.html

$$$$
WIKI4.cdx
csChFnd80/08032010512D

 38 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    5.9102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    8.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    7.8720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    6.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    4.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7326    2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1045    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8134    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3552    0.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0894    5.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4818    5.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3047    6.5116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7352    7.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3429    7.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  7  2  0  0  0  0
 10 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 25 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 25  1  0  0  0  0
M  END
>  <Mol_ID> (839)
2815

>  <Formula> (839)
C29H23N5O3S

>  <MolWeight> (839)
521.58962

>  <Cat> (839)
S7490

>  <Name> (839)
WIKI4

>  <Synonyms> (839)
N/A

>  <Target> (839)
Wnt/beta-catenin

>  <Form> (839)
Free Base

>  <CAS> (839)
838818-26-1

>  <URL> (839)
http://www.selleckchem.com/products/wiki4.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.0331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8828    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0953    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8828    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3077    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5201    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3077    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7326    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9450    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1575    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9450    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1575    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (840)
2816

>  <Formula> (840)
C22H26FN3O2

>  <MolWeight> (840)
383.4591432

>  <Cat> (840)
S7215

>  <Name> (840)
Losmapimod

>  <Synonyms> (840)
GW856553X, GW856553, GSK-AHAB

>  <Target> (840)
p38 MAPK

>  <Form> (840)
Free Base

>  <CAS> (840)
585543-15-3

>  <URL> (840)
http://www.selleckchem.com/products/losmapimod.html

$$$$
ML323.cdx
csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.1277    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
M  END
>  <Mol_ID> (841)
2819

>  <Formula> (841)
C23H24N6

>  <MolWeight> (841)
384.47686

>  <Cat> (841)
S7529

>  <Name> (841)
ML323

>  <Synonyms> (841)
N/A

>  <Target> (841)
DUB

>  <Form> (841)
Free Base

>  <CAS> (841)
1572414-83-5

>  <URL> (841)
http://www.selleckchem.com/products/ml323.html

$$$$
IOX1.cdx
csChFnd80/08032010512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (842)
2820

>  <Formula> (842)
C10H7NO3

>  <MolWeight> (842)
189.16748

>  <Cat> (842)
S7234

>  <Name> (842)
IOX1

>  <Synonyms> (842)
N/A

>  <Target> (842)
Histone demethylases

>  <Form> (842)
Free Base

>  <CAS> (842)
5852-78-8

>  <URL> (842)
http://www.selleckchem.com/products/iox1.html

$$$$
SC75741.cdx
csChFnd80/08032010512D

 40 46  0  0  0  0  0  0  0  0999 V2000
    3.6906    6.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    7.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    6.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    5.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    4.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    5.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    3.3031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768    4.3811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747    0.5124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062    2.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6291    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3291    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7291    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5520    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8835    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8835    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5520    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0959    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0959    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5208    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5208    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7332    3.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7332    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7332    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5208    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 27  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 34  1  0  0  0  0
M  END
>  <Mol_ID> (843)
2821

>  <Formula> (843)
C29H23N7O2S2

>  <MolWeight> (843)
565.66862

>  <Cat> (843)
S7273

>  <Name> (843)
SC75741

>  <Synonyms> (843)
N/A

>  <Target> (843)
NF-¦ÊB

>  <Form> (843)
Free Base

>  <CAS> (843)
913822-46-5

>  <URL> (843)
http://www.selleckchem.com/products/sc75741.html

$$$$
VER-50589.cdx
csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.9882    0.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    2.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    1.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    3.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2420    2.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6247    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    3.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8626    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    4.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    3.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762    4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0118    5.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    6.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512    6.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157    5.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8849    7.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830    7.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    7.2389    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    1.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  6  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
>  <Mol_ID> (844)
2822

>  <Formula> (844)
C19H17ClN2O5

>  <MolWeight> (844)
388.80168

>  <Cat> (844)
S7459

>  <Name> (844)
VER-50589

>  <Synonyms> (844)
N/A

>  <Target> (844)
HSP (e.g. HSP90)

>  <Form> (844)
Free Base

>  <CAS> (844)
747413-08-7

>  <URL> (844)
http://www.selleckchem.com/products/ver-50589.html

$$$$
AZD9668.cdx
csChFnd80/08032010512D

 37 40  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    0.6473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.9372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    9.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157   10.5454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    8.1206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   10.0330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9182    2.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    4.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403    5.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5527    5.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6405    6.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0405    3.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  7  1  0  0  0  0
 21 23  1  0  0  0  0
  5 27  2  0  0  0  0
  8 28  2  0  0  0  0
 11 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 11  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (845)
2823

>  <Formula> (845)
C24H20F3N5O4S

>  <MolWeight> (845)
531.5069096

>  <Cat> (845)
S7218

>  <Name> (845)
Alvelestat (AZD9668£©

>  <Synonyms> (845)
N/A

>  <Target> (845)
Serine Protease

>  <Form> (845)
Free Base

>  <CAS> (845)
848141-11-7

>  <URL> (845)
http://www.selleckchem.com/products/avelestat-azd9668.html

$$$$
AZD1208.cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.6081    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6703    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    8.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    6.4306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    9.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  1  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (846)
2827

>  <Formula> (846)
C21H21N3O2S

>  <MolWeight> (846)
379.47534

>  <Cat> (846)
S7104

>  <Name> (846)
AZD1208

>  <Synonyms> (846)
N/A

>  <Target> (846)
Pim

>  <Form> (846)
Free Base

>  <CAS> (846)
1204144-28-4

>  <URL> (846)
http://www.selleckchem.com/products/azd-1208.html

$$$$
CX-6258 HCl .cdx
csChFnd80/08032010512D

 34 37  0  0  0  0  0  0  0  0999 V2000
    5.5195    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    3.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    4.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    5.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1568    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4358    3.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3726    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6726    5.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032    5.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2420    6.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4191    8.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8517    9.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191   10.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    9.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0191    8.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171    9.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803    8.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129    7.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823    7.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761    6.3017    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1832    9.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9013    1.2195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
  7 15  2  0  0  0  0
 12 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 30 32  1  0  0  0  0
 24 33  2  0  0  0  0
M  END
>  <Mol_ID> (847)
2830

>  <Formula> (847)
C26H25Cl2N3O3

>  <MolWeight> (847)
498.401

>  <Cat> (847)
S7041

>  <Name> (847)
CX-6258 HCl

>  <Synonyms> (847)
N/A

>  <Target> (847)
Pim

>  <Form> (847)
Hydrochloride

>  <CAS> (847)
1353859-00-3

>  <URL> (847)
http://www.selleckchem.com/products/CX-6258.html

$$$$
XMD8-92.cdx
csChFnd80/08032010512D

 35 39  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816    9.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    9.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5539   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465   12.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816   12.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701   14.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701    8.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8194   13.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7352    8.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1312    8.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7387   10.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9500   11.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 21  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 26  1  0  0  0  0
M  END
>  <Mol_ID> (848)
2835

>  <Formula> (848)
C26H30N6O3

>  <MolWeight> (848)
474.5548

>  <Cat> (848)
S7525

>  <Name> (848)
XMD8-92

>  <Synonyms> (848)
N/A

>  <Target> (848)
ERK

>  <Form> (848)
Free Base

>  <CAS> (848)
1234480-50-2

>  <URL> (848)
http://www.selleckchem.com/products/xmd8-92.html

$$$$
IWP-2.cdx
csChFnd80/08032010512D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9204    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8572    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1572    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7878    6.2923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2572    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9572    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2572    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8572    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9572    9.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 13 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (849)
2837

>  <Formula> (849)
C22H18N4O2S3

>  <MolWeight> (849)
466.59892

>  <Cat> (849)
S7085

>  <Name> (849)
IWP-2

>  <Synonyms> (849)
N/A

>  <Target> (849)
Wnt/beta-catenin

>  <Form> (849)
Free Base

>  <CAS> (849)
686770-61-6

>  <URL> (849)
http://www.selleckchem.com/products/iwp-2.html

$$$$
PI-1840.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4220    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5991    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1685    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3837    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8143    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (850)
2840

>  <Formula> (850)
C22H26N4O3

>  <MolWeight> (850)
394.46684

>  <Cat> (850)
S7462

>  <Name> (850)
PI-1840

>  <Synonyms> (850)
N/A

>  <Target> (850)
Proteasome

>  <Form> (850)
Free Base

>  <CAS> (850)
1401223-22-0

>  <URL> (850)
http://www.selleckchem.com/products/pi-1840.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/08032010512D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    5.0820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (851)
2842

>  <Formula> (851)
C8H11ClFNO2S

>  <MolWeight> (851)
239.6948432

>  <Cat> (851)
S7378

>  <Name> (851)
AEBSF HCl

>  <Synonyms> (851)
N/A

>  <Target> (851)
Serine Protease

>  <Form> (851)
Hydrochloride

>  <CAS> (851)
30827-99-7

>  <URL> (851)
http://www.selleckchem.com/products/aebsf-hcl.html

$$$$
TAPI-1.cdx
csChFnd80/08032010512D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  6  0  0  0
 16 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (852)
2844

>  <Formula> (852)
C26H37N5O5

>  <MolWeight> (852)
499.60248

>  <Cat> (852)
S7434

>  <Name> (852)
TAPI-1

>  <Synonyms> (852)
N/A

>  <Target> (852)
Others

>  <Form> (852)
Free Base

>  <CAS> (852)
171235-71-5

>  <URL> (852)
http://www.selleckchem.com/products/tapi-1.html

$$$$
CPI203 .cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.3980    6.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    6.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    7.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    8.0910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    5.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120    7.1933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9385    8.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    8.6593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918    9.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161   10.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   10.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871    4.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    4.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5624    3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   10.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100    7.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6447    8.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    9.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0427    8.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
  6 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
 19 22  1  0  0  0  0
 13 23  1  0  0  0  0
  8 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (853)
2846

>  <Formula> (853)
C19H18ClN5OS

>  <MolWeight> (853)
399.89712

>  <Cat> (853)
S7304

>  <Name> (853)
CPI-203

>  <Synonyms> (853)
N/A

>  <Target> (853)
Epigenetic Reader Domain

>  <Form> (853)
Free Base

>  <CAS> (853)
1446144-04-2

>  <URL> (853)
http://www.selleckchem.com/products/cpi-203.html

$$$$
FH535.cdx
csChFnd80/08032010512D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3373    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (854)
2847

>  <Formula> (854)
C13H10Cl2N2O4S

>  <MolWeight> (854)
361.2005

>  <Cat> (854)
S7484

>  <Name> (854)
FH535

>  <Synonyms> (854)
N/A

>  <Target> (854)
Wnt/beta-catenin

>  <Form> (854)
Free Base

>  <CAS> (854)
108409-83-2

>  <URL> (854)
http://www.selleckchem.com/products/fh535.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/08032010512D

 32 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  2  0  0  0  0
 14  8  1  6  0  0  0
 14  9  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  2  0  0  0  0
 20 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
A   32
1/2H2SO4
M  END
>  <Mol_ID> (855)
2848

>  <Formula> (855)
C20H38N6O4R

>  <MolWeight> (855)
426.55352

>  <Cat> (855)
S7380

>  <Name> (855)
Leupeptin Hemisulfate

>  <Synonyms> (855)
N/A

>  <Target> (855)
Serine Protease

>  <Form> (855)
Free Base

>  <CAS> (855)
103476-89-7

>  <URL> (855)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
TMP269.cdx
csChFnd80/08032010512D

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6277    4.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3625    4.3229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    1.8457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    4.2573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0180    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4104    6.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2333    7.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6638    9.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2715    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4486    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (856)
2850

>  <Formula> (856)
C25H21F3N4O3S

>  <MolWeight> (856)
514.5194496

>  <Cat> (856)
S7324

>  <Name> (856)
TMP269

>  <Synonyms> (856)
N/A

>  <Target> (856)
HDAC

>  <Form> (856)
Free Base

>  <CAS> (856)
1314890-29-3

>  <URL> (856)
http://www.selleckchem.com/products/tmp269.html

$$$$
BAY57-1293.cdx
csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    2.4246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8823    3.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1577    1.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8723    2.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (857)
2851

>  <Formula> (857)
C18H18N4O3S2

>  <MolWeight> (857)
402.49052

>  <Cat> (857)
S7546

>  <Name> (857)
Pritelivir (BAY 57-1293)

>  <Synonyms> (857)
N/A

>  <Target> (857)
DNA/RNA Synthesis

>  <Form> (857)
Free Base

>  <CAS> (857)
348086-71-5

>  <URL> (857)
http://www.selleckchem.com/products/bay-57-1293.html

$$$$
FR 180204.cdx
csChFnd80/08032010512D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    6.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    4.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    6.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    7.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    7.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    5.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  9 10  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (858)
2853

>  <Formula> (858)
C18H13N7

>  <MolWeight> (858)
327.34272

>  <Cat> (858)
S7524

>  <Name> (858)
FR 180204

>  <Synonyms> (858)
N/A

>  <Target> (858)
ERK

>  <Form> (858)
Free Base

>  <CAS> (858)
865362-74-9

>  <URL> (858)
http://www.selleckchem.com/products/fr180204.html

$$$$
MG149.cdx
csChFnd80/08032010512D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 11 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (859)
2854

>  <Formula> (859)
C22H28O3

>  <MolWeight> (859)
340.45592

>  <Cat> (859)
S7476

>  <Name> (859)
MG149

>  <Synonyms> (859)
N/A

>  <Target> (859)
Histone Acetyltransferase

>  <Form> (859)
Free Base

>  <CAS> (859)
1243583-85-8

>  <URL> (859)
http://www.selleckchem.com/products/mg149.html

$$$$
HO-3867.cdx
csChFnd80/08032010512D

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.2087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6396    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8354    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  1  0  0  0  0
  6 23  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (860)
2856

>  <Formula> (860)
C28H30F2N2O2

>  <MolWeight> (860)
464.5468064

>  <Cat> (860)
S7501

>  <Name> (860)
HO-3867

>  <Synonyms> (860)
N/A

>  <Target> (860)
STAT

>  <Form> (860)
Free Base

>  <CAS> (860)
1172133-28-6

>  <URL> (860)
http://www.selleckchem.com/products/ho-3867.html

$$$$
Pepstatin A.cdx
csChFnd80/08032010512D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  2  0  0  0  0
 32 37  1  6  0  0  0
 33 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  6  0  0  0
 41 47  1  0  0  0  0
 41 48  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (861)
2858

>  <Formula> (861)
C34H63N5O9

>  <MolWeight> (861)
685.89212

>  <Cat> (861)
S7381

>  <Name> (861)
Pepstatin A

>  <Synonyms> (861)
N/A

>  <Target> (861)
HIV Protease

>  <Form> (861)
Free Base

>  <CAS> (861)
26305-03-3

>  <URL> (861)
http://www.selleckchem.com/products/pepstatin-a.html

$$$$
BAY 87-2243.cdx
csChFnd80/08032010512D

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.2499    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    4.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    8.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    9.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    7.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    9.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   10.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    2.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8183    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1877    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9534    2.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2801    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    0.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4971    1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3495    2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9823    3.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3893    3.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7211    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7612    4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1387    6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0983    5.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5100    6.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8417    6.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1735    5.8085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4099    4.9085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2735    7.5720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (862)
2861

>  <Formula> (862)
C26H26F3N7O2

>  <MolWeight> (862)
525.5255496

>  <Cat> (862)
S7309

>  <Name> (862)
BAY 87-2243

>  <Synonyms> (862)
N/A

>  <Target> (862)
HIF

>  <Form> (862)
Free Base

>  <CAS> (862)
1227158-85-1

>  <URL> (862)
http://www.selleckchem.com/products/bay-87-2243.html

$$$$
SB-3CT.cdx
csChFnd80/08032010512D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6119    0.1876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (863)
2862

>  <Formula> (863)
C15H14O3S2

>  <MolWeight> (863)
306.39986

>  <Cat> (863)
S7430

>  <Name> (863)
SB-3CT

>  <Synonyms> (863)
N/A

>  <Target> (863)
MMP

>  <Form> (863)
Free Base

>  <CAS> (863)
292605-14-2

>  <URL> (863)
http://www.selleckchem.com/products/sb-3ct.html

$$$$
SH-4-54.cdx
csChFnd80/08032010512D

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 16 28  2  0  0  0  0
 16 29  2  0  0  0  0
 17 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 17  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 30 39  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 16  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (864)
2864

>  <Formula> (864)
C29H27F5N2O5S

>  <MolWeight> (864)
610.592096

>  <Cat> (864)
S7337

>  <Name> (864)
SH-4-54

>  <Synonyms> (864)
N/A

>  <Target> (864)
STAT

>  <Form> (864)
Free Base

>  <CAS> (864)
1456632-40-8

>  <URL> (864)
http://www.selleckchem.com/products/sh-4-54.html

$$$$
Zotarolimus.cdx
csChFnd80/08032010512D

 70 74  0  0  0  0  0  0  0  0999 V2000
    1.6539    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0788    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2912    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7161    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9285    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1410    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5658    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7783    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9907    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4415    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764    5.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2031    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9907    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5031    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5031    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1508    2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2907    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7156    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2907    6.8124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5031    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658    9.6124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6534    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658   11.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4410    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2912    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5037    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0887    9.2501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8560    8.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    6.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   10.2057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0655   11.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   12.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8531   13.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   14.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   13.7057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282   12.3057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6406   11.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   11.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   12.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   14.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   15.7980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   16.0891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.8766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   13.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   11.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  1  0  0  0
  6 17  1  0  0  0  0
  6 18  1  1  0  0  0
  8 19  1  6  0  0  0
  9 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  6  0  0  0
 27 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 37 39  1  0  0  0  0
 17 40  2  0  0  0  0
 17 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 43  1  0  0  0  0
 44 49  1  0  0  0  0
 37 50  2  0  0  0  0
 39 51  1  0  0  0  0
 49 52  1  0  0  0  0
 51 52  1  6  0  0  0
 49 53  2  0  0  0  0
 44 54  1  6  0  0  0
 51 55  1  0  0  0  0
 55 56  1  0  0  0  0
 57 56  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 57  1  0  0  0  0
 61 63  1  1  0  0  0
 60 65  1  1  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 65  1  0  0  0  0
 55 70  1  6  0  0  0
 19 20  1  0  0  0  0
 29 30  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
>  <Mol_ID> (865)
2866

>  <Formula> (865)
C52H79N5O12

>  <MolWeight> (865)
966.20996

>  <Cat> (865)
S7091

>  <Name> (865)
Zotarolimus (ABT-578)

>  <Synonyms> (865)
N/A

>  <Target> (865)
mTOR

>  <Form> (865)
Free Base

>  <CAS> (865)
221877-54-9

>  <URL> (865)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
PD 151746 .cdx
csChFnd80/08032010512D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703    6.0216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (866)
2867

>  <Formula> (866)
C11H8FNO2S

>  <MolWeight> (866)
237.2501232

>  <Cat> (866)
S7424

>  <Name> (866)
PD 151746

>  <Synonyms> (866)
N/A

>  <Target> (866)
Cysteine Protease

>  <Form> (866)
Free Base

>  <CAS> (866)
179461-52-0

>  <URL> (866)
http://www.selleckchem.com/products/pd-151746.html

$$$$
Go6976.cdx
csChFnd80/08032010512D

 29 34  0  0  0  0  0  0  0  0999 V2000
    5.8907    8.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924    8.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    5.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0094    6.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492    7.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961    5.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456    5.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    7.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    6.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    5.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    4.8704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    9.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860   10.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    9.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509    5.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6419    6.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4275    7.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1222    7.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    7.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    6.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   10.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7724    3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8574    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6338    1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4101    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  4  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 12 24  1  0  0  0  0
 15 25  2  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  3  0  0  0  0
M  END
>  <Mol_ID> (867)
2868

>  <Formula> (867)
C24H18N4O

>  <MolWeight> (867)
378.42592

>  <Cat> (867)
S7119

>  <Name> (867)
Go6976

>  <Synonyms> (867)
N/A

>  <Target> (867)
PKC

>  <Form> (867)
Free Base

>  <CAS> (867)
136194-77-9

>  <URL> (867)
http://www.selleckchem.com/products/go6976.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/08032010512D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
  4 15  2  0  0  0  0
  3 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (868)
2872

>  <Formula> (868)
C19H17NO3

>  <MolWeight> (868)
307.34318

>  <Cat> (868)
S7310

>  <Name> (868)
SF1670 (PTEN inhibitor)

>  <Synonyms> (868)
N/A

>  <Target> (868)
PTEN

>  <Form> (868)
Free Base

>  <CAS> (868)
345630-40-2

>  <URL> (868)
http://www.selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.2846    4.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    5.5945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    2.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196    2.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4034    1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7806    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    3.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131    0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0643    1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5350    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    3.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2512    3.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    5.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381    5.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    6.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9122    2.6242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 14 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 14  1  0  0  0  0
  1 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  1  0  0  0  0
 21 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <Mol_ID> (869)
2873

>  <Formula> (869)
C22H20FN3O2

>  <MolWeight> (869)
377.4115032

>  <Cat> (869)
S7566

>  <Name> (869)
IM-12

>  <Synonyms> (869)
N/A

>  <Target> (869)
GSK-3

>  <Form> (869)
Free Base

>  <CAS> (869)
1129669-05-1

>  <URL> (869)
http://www.selleckchem.com/products/im-12.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (870)
2877

>  <Formula> (870)
C20H18FN5O2

>  <MolWeight> (870)
379.3876232

>  <Cat> (870)
S7097

>  <Name> (870)
HSP990 (NVP-HSP990)

>  <Synonyms> (870)
N/A

>  <Target> (870)
HSP (e.g. HSP90)

>  <Form> (870)
Free Base

>  <CAS> (870)
934343-74-5

>  <URL> (870)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/08032010512D

 31 35  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6402    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    6.5785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.8526    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2238    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    7.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  0  0  0  0
M  END
>  <Mol_ID> (871)
2880

>  <Formula> (871)
C23H27FN4O3

>  <MolWeight> (871)
426.4838832

>  <Cat> (871)
S1724

>  <Name> (871)
Paliperidone

>  <Synonyms> (871)
N/A

>  <Target> (871)
Dopamine Receptor

>  <Form> (871)
Free Base

>  <CAS> (871)
144598-75-4

>  <URL> (871)
http://www.selleckchem.com/products/Paliperidone(Invega).html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/08032010512D

 20 20  0  0  0  0  0  0  0  0999 V2000
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (872)
2882

>  <Formula> (872)
C15H22N2O3

>  <MolWeight> (872)
278.34678

>  <Cat> (872)
S7595

>  <Name> (872)
Santacruzamate A (CAY10683)

>  <Synonyms> (872)
N/A

>  <Target> (872)
HDAC

>  <Form> (872)
Free Base

>  <CAS> (872)
1477949-42-0

>  <URL> (872)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
filgotinib.cdx
csChFnd80/08032010512D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (873)
2891

>  <Formula> (873)
C21H23N5O3S

>  <MolWeight> (873)
425.50402

>  <Cat> (873)
S7605

>  <Name> (873)
Filgotinib£¨GLPG0643)

>  <Synonyms> (873)
N/A

>  <Target> (873)
JAK

>  <Form> (873)
Free Base

>  <CAS> (873)
1206161-97-8

>  <URL> (873)
http://www.selleckchem.com/products/filgotinib.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/08032010512D

 47 47  0  0  0  0  0  0  0  0999 V2000
    4.8497   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15  6  1  1  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 29  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  2  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 41  1  0  0  0  0
M  END
>  <Mol_ID> (874)
2892

>  <Formula> (874)
C31H42FN3O12

>  <MolWeight> (874)
667.6764832

>  <Cat> (874)
S7312

>  <Name> (874)
Z-DEVD-FMK

>  <Synonyms> (874)
Caspase-3 Inhibitor

>  <Target> (874)
Caspase

>  <Form> (874)
Free Base

>  <CAS> (874)
210344-95-9

>  <URL> (874)
http://www.selleckchem.com/products/z-devd-fmk.html

$$$$
PFI-3.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    3.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  1  0  0  0
 14 16  1  1  0  0  0
  7 17  2  0  0  0  0
  4 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (875)
2893

>  <Formula> (875)
C19H19N3O2

>  <MolWeight> (875)
321.37306

>  <Cat> (875)
S7315

>  <Name> (875)
PFI-3

>  <Synonyms> (875)
N/A

>  <Target> (875)
Epigenetic Reader Domain

>  <Form> (875)
Free Base

>  <URL> (875)
http://www.selleckchem.com/products/pfi-3.html

$$$$
PF-04449913.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6793    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7793    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2793    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9793    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0793    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9793    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4793    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8793    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
>  <Mol_ID> (876)
2895

>  <Formula> (876)
C21H22N6O

>  <MolWeight> (876)
374.43898

>  <Cat> (876)
S7160

>  <Name> (876)
Glasdegib (PF-04449913)

>  <Synonyms> (876)
N/A

>  <Target> (876)
Hedgehog/Smoothened

>  <Form> (876)
Free Base

>  <CAS> (876)
1095173-27-5

>  <URL> (876)
http://www.selleckchem.com/products/glasdegib-pf-04449913.html

$$$$
LCL161.cdx
csChFnd80/08032010512D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.7694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0571    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360    6.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1897    8.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1203    7.1792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2301    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5616    8.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390   10.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8527    7.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1841    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2245    7.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9335    9.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6020    9.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560    7.3069    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (877)
2896

>  <Formula> (877)
C26H33FN4O3S

>  <MolWeight> (877)
500.6286232

>  <Cat> (877)
S7009

>  <Name> (877)
LCL161

>  <Synonyms> (877)
N/A

>  <Target> (877)
IAP

>  <Form> (877)
Free Base

>  <CAS> (877)
1005342-46-0

>  <URL> (877)
http://www.selleckchem.com/products/lcl161.html

$$$$
Tasquinimod .cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (878)
2898

>  <Formula> (878)
C20H17F3N2O4

>  <MolWeight> (878)
406.3551896

>  <Cat> (878)
S7617

>  <Name> (878)
Tasquinimod

>  <Synonyms> (878)
ABR-215050

>  <Target> (878)
HDAC

>  <Form> (878)
Free Base

>  <CAS> (878)
254964-60-8

>  <URL> (878)
http://www.selleckchem.com/products/tasquinimod.html

$$$$
AGK 2.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8229    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965    4.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9382    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6294    6.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9205    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    7.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294    6.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6471    3.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0470    3.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297    6.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    3.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1903    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150    5.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    5.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    6.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    7.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    3.0479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    8.5627    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (879)
2899

>  <Formula> (879)
C23H13Cl2N3O2

>  <MolWeight> (879)
434.27422

>  <Cat> (879)
S7577

>  <Name> (879)
AGK2

>  <Synonyms> (879)
N/A

>  <Target> (879)
Sirtuin

>  <Form> (879)
Free Base

>  <CAS> (879)
304896-28-4

>  <URL> (879)
http://www.selleckchem.com/products/agk2.html

$$$$
Anacardic Acid.cdx
csChFnd80/08032010512D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (880)
2900

>  <Formula> (880)
C22H36O3

>  <MolWeight> (880)
348.51944

>  <Cat> (880)
S7582

>  <Name> (880)
Anacardic Acid

>  <Synonyms> (880)
6-pentadecylsalicylic Acid

>  <Target> (880)
Histone Acetyltransferase

>  <Form> (880)
Free Base

>  <CAS> (880)
16611-84-0

>  <URL> (880)
http://www.selleckchem.com/products/anacardic-acid.html

$$$$
WS6 .cdx
csChFnd80/08032010512D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 20 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 39  1  0  0  0  0
M  END
>  <Mol_ID> (881)
2903

>  <Formula> (881)
C29H31F3N6O3

>  <MolWeight> (881)
568.5900496

>  <Cat> (881)
S7442

>  <Name> (881)
WS6

>  <Synonyms> (881)
N/A

>  <Target> (881)
I¦ÊB/IKK

>  <Form> (881)
Free Base

>  <CAS> (881)
1421227-53-3

>  <URL> (881)
http://www.selleckchem.com/products/ws6.html

$$$$
MG 101.cdx
csChFnd80/08032010512D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  4 14  1  1  0  0  0
  5 15  2  0  0  0  0
  7 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 10 24  1  6  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (882)
2904

>  <Formula> (882)
C20H37N3O4

>  <MolWeight> (882)
383.52548

>  <Cat> (882)
S7386

>  <Name> (882)
MG-101 (ALLN)

>  <Synonyms> (882)
Calpain inhibitor-1

>  <Target> (882)
Cysteine Protease

>  <Form> (882)
Oxalate

>  <CAS> (882)
110044-82-1

>  <URL> (882)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
Splitomicin.cdx
csChFnd80/08032010512D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (883)
2905

>  <Formula> (883)
C13H10O2

>  <MolWeight> (883)
198.2173

>  <Cat> (883)
S7593

>  <Name> (883)
Splitomicin

>  <Synonyms> (883)
N/A

>  <Target> (883)
Sirtuin

>  <Form> (883)
Free Base

>  <CAS> (883)
1384339

>  <URL> (883)
http://www.selleckchem.com/products/splitomicin.html

$$$$
PFI-2.cdx
csChFnd80/08032010512D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  2  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 17  1  0  0  0  0
M  END
>  <Mol_ID> (884)
2909

>  <Formula> (884)
C23H25F4N3O3S

>  <MolWeight> (884)
499.5215128

>  <Cat> (884)
S7294

>  <Name> (884)
PFI-2 HCl

>  <Synonyms> (884)
N/A

>  <Target> (884)
Histone Methyltransferase

>  <Form> (884)
Hydrochloride

>  <CAS> (884)
1627676-59-8

>  <URL> (884)
http://www.selleckchem.com/products/pfi-2.html

$$$$
MI-3.cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.8876   11.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    9.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    9.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   11.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    9.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   10.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   11.6393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    2.6838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    2.6838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668   10.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668   11.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    9.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (885)
2910

>  <Formula> (885)
C18H25N5S2

>  <MolWeight> (885)
375.5546

>  <Cat> (885)
S7619

>  <Name> (885)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (885)
N/A

>  <Target> (885)
Histone Methyltransferase

>  <Form> (885)
Free Base

>  <CAS> (885)
1271738-59-0

>  <URL> (885)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
Remodelin.cdx
csChFnd80/08032010512D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.6887    5.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    4.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    4.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    6.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    7.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    6.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    3.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    2.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    1.8971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0947    2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    4.1415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.7187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0115    1.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3987    1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0609    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4386    0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6279    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    2.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432    6.3406    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  CFW  16 B_NG_STER 2
M  END
>  <Mol_ID> (886)
2912

>  <Formula> (886)
C15H15BrN4S

>  <MolWeight> (886)
363.2754

>  <Cat> (886)
S7641

>  <Name> (886)
Remodelin

>  <Synonyms> (886)
N/A

>  <Target> (886)
Histone Acetyltransferase

>  <Form> (886)
hydrochloride salt

>  <CAS> (886)
1622921-15-6

>  <URL> (886)
http://www.selleckchem.com/products/remodelin.html

$$$$
EW-7197.cdx
csChFnd80/08032010512D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.6136    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6136    4.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    3.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    6.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8680    6.3429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2680    6.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    3.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    8.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    8.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    8.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    6.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9680    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3680    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0680    6.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3680    7.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9680    7.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2680    8.7678    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
  8 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  8  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 13 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 14  1  0  0  0  0
M  END
>  <Mol_ID> (887)
2915

>  <Formula> (887)
C22H18FN7

>  <MolWeight> (887)
399.4236232

>  <Cat> (887)
S7530

>  <Name> (887)
EW-7197

>  <Synonyms> (887)
N/A

>  <Target> (887)
TGF-beta/Smad

>  <Form> (887)
Free Base

>  <CAS> (887)
1352608-82-2

>  <URL> (887)
http://www.selleckchem.com/products/ew-7197.html

$$$$
Kartogenin.cdx
csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (888)
2916

>  <Formula> (888)
C20H15NO3

>  <MolWeight> (888)
317.338

>  <Cat> (888)
S7658

>  <Name> (888)
Kartogenin

>  <Synonyms> (888)
N/A

>  <Target> (888)
TGF-beta/Smad

>  <Form> (888)
Free Base

>  <CAS> (888)
4727-31-5

>  <URL> (888)
http://www.selleckchem.com/products/kartogenin.html

$$$$
Nedaplatin.cdx
csChFnd80/08032010512D
CFW_RXN
  8  6  0  0  0  0  0  0  0  0999 V2000
    3.1062    1.0404    0.0000 Pt  0  0  0  0  0  0  0  5  2  0  0  0
    2.4062    2.2528    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    1.0368    1.9618    0.0000 C   0  0  0  0  0  0  0  5  2  0  0  0
    0.8905    0.5694    0.0000 C   0  0  0  0  0  0  0  5  2  0  0  0
    2.1694    0.0000    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    0.0000    2.8953    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    6.5243    3.4968    0.0000 R   0  0  0  0  0  0  0  1  1  1  0  0
    6.5243    0.0697    0.0000 R   0  0  0  0  0  0  0  2  3  1  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (889)
2918

>  <Formula> (889)
R + C2H2O3Pt  -> R  [+ C2H2O3Pt]

>  <MolWeight> (889)
269.11348

>  <Cat> (889)
S1826

>  <Name> (889)
Nedaplatin

>  <Synonyms> (889)
N/A

>  <Target> (889)
DNA/RNA Synthesis

>  <Form> (889)
Free Base

>  <CAS> (889)
95734-82-0

>  <URL> (889)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/08032010512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    8.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 14  1  0  0  0  0
M  END
>  <Mol_ID> (890)
2920

>  <Formula> (890)
C17H22N8O

>  <MolWeight> (890)
354.40958

>  <Cat> (890)
S7016

>  <Name> (890)
VS-5584 (SB2343)

>  <Synonyms> (890)
N/A

>  <Target> (890)
PI3K

>  <Form> (890)
Free Base

>  <CAS> (890)
1246560-33-7

>  <URL> (890)
http://www.selleckchem.com/products/vs-5584-sb2343.html

$$$$
GF 109203X(G 6850).cdx
csChFnd80/08032010512D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.1450    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    6.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    7.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043    8.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    8.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    7.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    6.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    7.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    8.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462   10.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   10.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   11.0316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1622    8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5994    7.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6662    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2958    6.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586    7.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7918    8.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1660    5.6211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    6.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    7.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    8.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365   10.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 17 30  1  0  0  0  0
 10 29  2  0  0  0  0
M  END
>  <Mol_ID> (891)
2921

>  <Formula> (891)
C25H24N4O2

>  <MolWeight> (891)
412.48366

>  <Cat> (891)
S7208

>  <Name> (891)
Bisindolylmaleimide I (GF109203X)

>  <Synonyms> (891)
GO 6850

>  <Target> (891)
PKC

>  <Form> (891)
Free Base

>  <CAS> (891)
133052-90-1

>  <URL> (891)
http://www.selleckchem.com/products/gf109203x.html

$$$$
PJ34.cdx
csChFnd80/08032010512D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142    4.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (892)
2923

>  <Formula> (892)
C17H18ClN3O2

>  <MolWeight> (892)
331.79672

>  <Cat> (892)
S7300

>  <Name> (892)
PJ34 hcl

>  <Synonyms> (892)
N/A

>  <Target> (892)
PARP

>  <Form> (892)
Hydrochloride

>  <CAS> (892)
344458-15-7

>  <URL> (892)
http://www.selleckchem.com/products/pj34-hcl.html

$$$$
LM-3146 BAY 11-7085.cdx
csChFnd80/08032010512D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.9642    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    4.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    3.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    1.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1769    4.1617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6018    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8139    3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0264    2.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835    5.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    5.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
>  <Mol_ID> (893)
2924

>  <Formula> (893)
C13H15NO2S

>  <MolWeight> (893)
249.3287

>  <Cat> (893)
S7352

>  <Name> (893)
Bay 11-7085

>  <Synonyms> (893)
Bay 11-7083

>  <Target> (893)
I¦ÊB/IKK

>  <Form> (893)
Free Base

>  <CAS> (893)
196309-76-9

>  <URL> (893)
http://www.selleckchem.com/products/bay-11-7085.html

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/08032010512D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    5.1171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7624    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (894)
2927

>  <Formula> (894)
C17H27ClN8O5

>  <MolWeight> (894)
458.89988

>  <Cat> (894)
S7419

>  <Name> (894)
Blasticidin S HCl

>  <Synonyms> (894)
Blasticidine S HCl

>  <Target> (894)
DNA/RNA Synthesis

>  <Form> (894)
hydrochloride salt

>  <CAS> (894)
589205

>  <URL> (894)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

$$$$
WS3.cdx
csChFnd80/08032010512D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 29  1  0  0  0  0
  1 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40  8  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (895)
2928

>  <Formula> (895)
C28H30F3N7O3

>  <MolWeight> (895)
569.5781096

>  <Cat> (895)
S7441

>  <Name> (895)
WS3

>  <Synonyms> (895)
N/A

>  <Target> (895)
I¦ÊB/IKK

>  <Form> (895)
Free Base

>  <CAS> (895)
1421227-52-2

>  <URL> (895)
http://www.selleckchem.com/products/ws3.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/08032010512D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1244    3.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    6.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  2  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 26  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (896)
2929

>  <Formula> (896)
C20H28ClN7O3S

>  <MolWeight> (896)
481.99942

>  <Cat> (896)
S7634

>  <Name> (896)
Cerdulatinib (PRT062070, PRT2070)

>  <Synonyms> (896)
N/A

>  <Target> (896)
JAK

>  <Form> (896)
Hydrochloride

>  <CAS> (896)
1369761-01-2

>  <URL> (896)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
Obeticholic acid.cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.7326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370    7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    8.0641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1019    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    8.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    7.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7143    7.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6511    6.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1469    8.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  2 20  1  6  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  8 29  1  6  0  0  0
  7 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (897)
2931

>  <Formula> (897)
C26H44O4

>  <MolWeight> (897)
420.62516

>  <Cat> (897)
S7660

>  <Name> (897)
Obeticholic Acid

>  <Synonyms> (897)
INT-747, 6-ECDCA

>  <Target> (897)
FXR

>  <Form> (897)
Free Base

>  <CAS> (897)
459789-99-2

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/08032010512D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9368    5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    5.9602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7368    5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    7.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    4.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (898)
2933

>  <Formula> (898)
C18H28ClN3O5S

>  <MolWeight> (898)
433.95002

>  <Cat> (898)
S4430

>  <Name> (898)
Hydroxychloroquine Sulfate

>  <Synonyms> (898)
N/A

>  <Target> (898)
Autophagy

>  <Form> (898)
Sulfate

>  <CAS> (898)
747-36-4

>  <URL> (898)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.7665    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    4.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    7.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    9.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    9.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   11.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   11.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   11.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    9.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    9.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   10.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229   11.6793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   10.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4458   11.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458   11.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    2.7238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    2.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 21 24  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (899)
2935

>  <Formula> (899)
C18H25N5S2

>  <MolWeight> (899)
375.5546

>  <Cat> (899)
S7618

>  <Name> (899)
MI-2 (Menin-MLL inhibitor)

>  <Synonyms> (899)
N/A

>  <Target> (899)
Histone Methyltransferase

>  <Form> (899)
Free Base

>  <CAS> (899)
1271738-62-5

>  <URL> (899)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/08032010512D

 65 74  0  0  0  0  0  0  0  0999 V2000
    9.6210    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2197    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191    7.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    6.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6210    6.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3216    7.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7228    7.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4234    6.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8246    6.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5253    7.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8246    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4234    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9216    7.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    7.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    6.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0234    6.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7241    7.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0234    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6222    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0998    8.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2345    9.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9662   10.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4438   10.3474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2992    9.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667    8.6034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    7.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    6.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    6.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5057    6.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    5.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    4.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    3.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222   10.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990   11.1397    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9426   11.1421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.6547    9.6589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8659   10.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8527   11.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6326   12.4688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4236   11.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2827   11.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2143   12.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2143   13.8383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0019   11.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4220   14.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0034   14.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4220   15.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6305   13.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7934   13.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7934   12.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5845   14.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3750   13.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461    4.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    2.7776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5505    2.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9560    1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    0.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  1  0  0  0
 14 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 14  1  0  0  0  0
 28 26  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 31  1  0  0  0  0
 12 35  1  0  0  0  0
 35  1  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 23  1  0  0  0  0
 41 43  1  1  0  0  0
 38 43  1  1  0  0  0
 42 44  1  0  0  0  0
 45 44  1  1  0  0  0
 44 46  2  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 32 55  1  0  0  0  0
 55 56  2  0  0  0  0
 57 55  1  6  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 58 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 62 65  2  0  0  0  0
M  END
>  <Mol_ID> (900)
2939

>  <Formula> (900)
C49H54F2N8O6

>  <MolWeight> (900)
888.9998664

>  <Cat> (900)
S7579

>  <Name> (900)
Ledipasvir (GS5885)

>  <Synonyms> (900)
N/A

>  <Target> (900)
HCV Protease

>  <Form> (900)
Free Base

>  <CAS> (900)
1256388-51-8

>  <URL> (900)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

$$$$
SP2509.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  2  0  0  0  0
 13 29  2  0  0  0  0
M  END
>  <Mol_ID> (901)
2942

>  <Formula> (901)
C19H20ClN3O5S

>  <MolWeight> (901)
437.8972

>  <Cat> (901)
S7680

>  <Name> (901)
SP2509

>  <Synonyms> (901)
N/A

>  <Target> (901)
Histone Demethylase

>  <Form> (901)
Free Base

>  <CAS> (901)
1423715-09-6

>  <URL> (901)
http://www.selleckchem.com/products/sp2509.html

$$$$
GSK1324726A (I-BET726).cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  2 23  1  1  0  0  0
  6 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (902)
2943

>  <Formula> (902)
C25H23ClN2O3

>  <MolWeight> (902)
434.91472

>  <Cat> (902)
S7620

>  <Name> (902)
GSK1324726A (I-BET726)

>  <Synonyms> (902)
N/A

>  <Target> (902)
Epigenetic Reader Domain

>  <Form> (902)
Free Base

>  <CAS> (902)
1300031-52-0

>  <URL> (902)
http://www.selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
EI1.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    5.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515    1.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.2863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    7.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    9.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    9.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   10.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867   10.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  3  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  1  0  0  0  0
 22 29  1  0  0  0  0
M  END
>  <Mol_ID> (903)
2946

>  <Formula> (903)
C23H26N4O2

>  <MolWeight> (903)
390.47814

>  <Cat> (903)
S7611

>  <Name> (903)
EI1

>  <Synonyms> (903)
N/A

>  <Target> (903)
Histone Methyltransferase

>  <Form> (903)
Free Base

>  <CAS> (903)
1418308-27-6

>  <URL> (903)
http://www.selleckchem.com/products/ei1.html

$$$$
BRD4770.cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    0.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    5.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9345    6.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039    6.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7365    7.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7997    8.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 17  1  0  0  0  0
M  END
>  <Mol_ID> (904)
2948

>  <Formula> (904)
C25H23N3O3

>  <MolWeight> (904)
413.46842

>  <Cat> (904)
S7591

>  <Name> (904)
BRD4770

>  <Synonyms> (904)
N/A

>  <Target> (904)
Histone Methyltransferase

>  <Form> (904)
Free Base

>  <CAS> (904)
1374601-40-7

>  <URL> (904)
http://www.selleckchem.com/products/brd4770.html

$$$$
PX-478 2HCl.cdx
csChFnd80/08032010512D

 22 20  0  0  0  0  0  0  0  0999 V2000
   25.5043    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5043    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7168    2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9292    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9292    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7168    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2919    2.8328    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.1417    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3541    4.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5665    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7790    4.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5665    7.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3541    3.5328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1444    3.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4890    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2651    5.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1176    5.8315    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.4811    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6896    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.5275    1.6599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   25.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (905)
2949

>  <Formula> (905)
C13H20Cl4N2O3

>  <MolWeight> (905)
394.1215

>  <Cat> (905)
S7612

>  <Name> (905)
PX-478 2HCl

>  <Synonyms> (905)
N/A

>  <Target> (905)
HIF

>  <Form> (905)
Dihydrochlorid

>  <CAS> (905)
685898-44-6

>  <URL> (905)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/08032010512D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.1544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0041    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3356    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    8.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682    5.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    9.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 10 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 30  2  0  0  0  0
 12 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (906)
2950

>  <Formula> (906)
C22H22O8

>  <MolWeight> (906)
414.40528

>  <Cat> (906)
S7668

>  <Name> (906)
Picropodophyllin (PPP)

>  <Synonyms> (906)
AXL1717

>  <Target> (906)
IGF-1R

>  <Form> (906)
Free Base

>  <CAS> (906)
477-47-4

>  <URL> (906)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

$$$$
Reversine.cdx
csChFnd80/08032010512D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (907)
2952

>  <Formula> (907)
C21H27N7O

>  <MolWeight> (907)
393.48538

>  <Cat> (907)
S7588

>  <Name> (907)
Reversine

>  <Synonyms> (907)
N/A

>  <Target> (907)
Adenosine Receptor

>  <Form> (907)
Free Base

>  <CAS> (907)
656820-32-5

>  <URL> (907)
http://www.selleckchem.com/products/reversine.html

$$$$
CAY10603.cdx
csChFnd80/08032010512D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.5570    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3668    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6689    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559    2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    3.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    2.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    5.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    4.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7667    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5882    0.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9260    0.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9312    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5968    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0669    2.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3438    2.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4795    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7563    2.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8920    3.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1688    2.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3045    3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9258    4.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5813    2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7170    3.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5759    5.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9938    3.1253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1295    3.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (908)
2953

>  <Formula> (908)
C22H30N4O6

>  <MolWeight> (908)
446.4968

>  <Cat> (908)
S7596

>  <Name> (908)
CAY10603

>  <Synonyms> (908)
N/A

>  <Target> (908)
HDAC

>  <Form> (908)
Free Base

>  <CAS> (908)
1045792-66-2

>  <URL> (908)
http://www.selleckchem.com/products/cay10603.html

$$$$
Piperlongumine.cdx
csChFnd80/08032010512D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  2  0  0  0  0
M  END
>  <Mol_ID> (909)
2955

>  <Formula> (909)
C17H19NO5

>  <MolWeight> (909)
317.33646

>  <Cat> (909)
S7551

>  <Name> (909)
Piperlongumine

>  <Synonyms> (909)
PPLGM

>  <Target> (909)
ROS,CRM

>  <Form> (909)
Free Base

>  <CAS> (909)
20069-09-4

>  <URL> (909)
http://www.selleckchem.com/products/piperlongumine.html

$$$$
AT13148.cdx
csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.8579    5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    4.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    5.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    2.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    0.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    0.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    7.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6931    7.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    8.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551    6.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481    7.2191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    9.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    9.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    9.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    7.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    7.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8202    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 15  1  6  0  0  0
 15 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (910)
2956

>  <Formula> (910)
C17H16ClN3O

>  <MolWeight> (910)
313.78144

>  <Cat> (910)
S7563

>  <Name> (910)
AT13148

>  <Synonyms> (910)
N/A

>  <Target> (910)
Akt

>  <Form> (910)
Free Base

>  <CAS> (910)
1056901-62-2

>  <URL> (910)
http://www.selleckchem.com/products/at13148.html

$$$$
LMK-235.cdx
csChFnd80/08032010512D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
M  END
>  <Mol_ID> (911)
2957

>  <Formula> (911)
C15H22N2O4

>  <MolWeight> (911)
294.34618

>  <Cat> (911)
S7569

>  <Name> (911)
LMK-235

>  <Synonyms> (911)
N/A

>  <Target> (911)
HDAC

>  <Form> (911)
Free Base

>  <CAS> (911)
1418033-25-6

>  <URL> (911)
http://www.selleckchem.com/products/lmk-235.html

$$$$
BMH-21.cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 10 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (912)
2959

>  <Formula> (912)
C21H20N4O2

>  <MolWeight> (912)
360.4091

>  <Cat> (912)
S7718

>  <Name> (912)
BMH-21

>  <Synonyms> (912)
N/A

>  <Target> (912)
DNA/RNA Synthesis

>  <Form> (912)
Free Base

>  <CAS> (912)
896705-16-1

>  <URL> (912)
http://www.selleckchem.com/products/bmh-21.html

$$$$
MS436.cdx
csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.5932    3.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6910    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    3.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953    4.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    4.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883    3.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4880    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8831    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5810    3.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9810    3.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6831    4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9853    6.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5853    6.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0783    4.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6764    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8898    7.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    3.6257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    3.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    5.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    1.2143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (913)
2963

>  <Formula> (913)
C18H17N5O3S

>  <MolWeight> (913)
383.42428

>  <Cat> (913)
S7305

>  <Name> (913)
MS436

>  <Synonyms> (913)
N/A

>  <Target> (913)
Epigenetic Reader Domain

>  <Form> (913)
Free Base

>  <CAS> (913)
1395084-25-9

>  <URL> (913)
http://www.selleckchem.com/products/ms436.html

$$$$
HPOB.cdx
csChFnd80/08032010512D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (914)
2965

>  <Formula> (914)
C17H18N2O4

>  <MolWeight> (914)
314.33582

>  <Cat> (914)
S7278

>  <Name> (914)
HPOB

>  <Synonyms> (914)
N/A

>  <Target> (914)
HDAC

>  <Form> (914)
Free Base

>  <CAS> (914)
1429651-50-2

>  <URL> (914)
http://www.selleckchem.com/products/hpob.html

$$$$
LY2584702.cdx
csChFnd80/08032010512D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    3.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6730    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    2.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0272    3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6348    3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4577    1.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4195    3.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5966    4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2042    4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8876    5.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6752    6.5715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6348    5.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 24  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
>  <Mol_ID> (915)
2967

>  <Formula> (915)
C21H19F4N7

>  <MolWeight> (915)
445.4160728

>  <Cat> (915)
S7698

>  <Name> (915)
LY2584702

>  <Synonyms> (915)
N/A

>  <Target> (915)
S6 Kinase

>  <Form> (915)
Free Base

>  <CAS> (915)
1082949-67-4

>  <URL> (915)
http://www.selleckchem.com/products/ly2584702.html

$$$$
ML234.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (916)
2968

>  <Formula> (916)
C21H23N3O2

>  <MolWeight> (916)
349.42622

>  <Cat> (916)
S7296

>  <Name> (916)
ML324

>  <Synonyms> (916)
N/A

>  <Target> (916)
Histone Demethylase

>  <Form> (916)
Free Base

>  <CAS> (916)
1222800-79-4

>  <URL> (916)
http://www.selleckchem.com/products/ml324.html

$$$$
4SC-202.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.7437    3.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129    1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1677    3.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366    4.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    1.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    4.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5452    5.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    4.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7473    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0146    7.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536    6.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    5.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9273    6.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3183    6.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9202    5.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1073    7.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4982    7.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1023    6.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4981    6.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898    7.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6858    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2900    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6880   10.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262    5.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867    3.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 12 30  2  0  0  0  0
 12 31  2  0  0  0  0
  9 32  1  0  0  0  0
M  END
>  <Mol_ID> (917)
2969

>  <Formula> (917)
C23H21N5O3S

>  <MolWeight> (917)
447.50954

>  <Cat> (917)
S7555

>  <Name> (917)
4SC-202

>  <Synonyms> (917)
N/A

>  <Target> (917)
HDAC

>  <Form> (917)
Free Base

>  <CAS> (917)
910462-43-0

>  <URL> (917)
http://www.selleckchem.com/products/4sc-202.html

$$$$
TH588.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.8249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
>  <Mol_ID> (918)
2970

>  <Formula> (918)
C13H12Cl2N4

>  <MolWeight> (918)
295.16718

>  <Cat> (918)
S7632

>  <Name> (918)
TH588

>  <Synonyms> (918)
N/A

>  <Target> (918)
MTH1

>  <Form> (918)
Free Base

>  <CAS> (918)
1609960-31-7

>  <URL> (918)
http://www.selleckchem.com/products/th588.html

$$$$
OF-1.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.5495    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    3.4927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8115    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2322    0.6976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933    2.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    4.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 13 19  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  2  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
  8 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (919)
2973

>  <Formula> (919)
C17H18BrN3O4S

>  <MolWeight> (919)
440.31152

>  <Cat> (919)
S7681

>  <Name> (919)
OF-1

>  <Synonyms> (919)
N/A

>  <Target> (919)
Epigenetic Reader Domain

>  <Form> (919)
Free Base

>  <CAS> (919)
919973-83-4

>  <URL> (919)
http://www.selleckchem.com/products/of-1.html

$$$$
PI-3065.cdx
csChFnd80/08032010512D

 36 42  0  0  0  0  0  0  0  0999 V2000
    8.9668    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    4.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    6.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    6.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    8.3497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917   10.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792   11.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668   10.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    2.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    2.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    2.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    6.6824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0694    5.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1076    6.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    2.0497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 13  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  2  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 18 17  2  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 18  1  0  0  0  0
 14 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 34  1  0  0  0  0
M  END
>  <Mol_ID> (920)
2974

>  <Formula> (920)
C27H31FN6OS

>  <MolWeight> (920)
506.6380432

>  <Cat> (920)
S7623

>  <Name> (920)
PI-3065

>  <Synonyms> (920)
N/A

>  <Target> (920)
PI3K

>  <Form> (920)
Free Base

>  <CAS> (920)
955977-50-1

>  <URL> (920)
http://www.selleckchem.com/products/pi-3065.html

$$$$
GKT137831.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.3790    2.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677    3.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    2.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6939    4.8057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    3.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0448    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7411    1.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613    2.9317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9485    0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9885    3.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    5.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    5.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898    7.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    7.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463    7.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    5.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0134    7.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0361    9.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  1  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (921)
2977

>  <Formula> (921)
C21H19ClN4O2

>  <MolWeight> (921)
394.85416

>  <Cat> (921)
S7171

>  <Name> (921)
GKT137831

>  <Synonyms> (921)
N/A

>  <Target> (921)
NADPH oxidase

>  <Form> (921)
Free Base

>  <CAS> (921)
1218942-37-0

>  <URL> (921)
http://www.selleckchem.com/products/gkt137831.html

$$$$
Bikinin.cdx
csChFnd80/08032010512D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (922)
2979

>  <Formula> (922)
C9H9BrN2O3

>  <MolWeight> (922)
273.08336

>  <Cat> (922)
S7722

>  <Name> (922)
Bikinin

>  <Synonyms> (922)
N/A

>  <Target> (922)
GSK-3

>  <Form> (922)
Free Base

>  <CAS> (922)
188011-69-0

>  <URL> (922)
http://www.selleckchem.com/products/bikinin.html

$$$$
SD208.cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (923)
2981

>  <Formula> (923)
C17H10ClFN6

>  <MolWeight> (923)
352.7529032

>  <Cat> (923)
S7624

>  <Name> (923)
SD-208

>  <Synonyms> (923)
N/A

>  <Target> (923)
TGF-beta/Smad

>  <Form> (923)
Free Base

>  <CAS> (923)
627536-09-8

>  <URL> (923)
http://www.selleckchem.com/products/sd-208.html

$$$$
XEN445.cdx
csChFnd80/08032010512D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043    2.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    3.8101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3369    4.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6660    3.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4889    2.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8813    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    1.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0965    1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6659    3.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8430    4.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4507    4.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.8662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7786    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.2910    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (924)
2983

>  <Formula> (924)
C18H17F3N2O3R

>  <MolWeight> (924)
366.3343896

>  <Cat> (924)
S7457

>  <Name> (924)
XEN445

>  <Synonyms> (924)
N/A

>  <Target> (924)
Lipase

>  <Form> (924)
Free Base

>  <CAS> (924)
1515856-92-4

>  <URL> (924)
http://www.selleckchem.com/products/xen445.html

$$$$
LY2584702 tosylate.cdx
csChFnd80/08032010512D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.6247    5.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    6.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600    5.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195    3.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    3.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650    2.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9472    5.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    6.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    7.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    6.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    5.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    4.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0064    4.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3288    5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5920    6.5880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5328    7.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104    7.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9144    7.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9736    6.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2960    6.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5592    7.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5000    8.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    8.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5000   10.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776   10.6874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3779    9.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    8.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635    9.6584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023    9.1062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   10.0639    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9276    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1400    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9276    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9276    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 24  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 11 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
M  END
>  <Mol_ID> (925)
2988

>  <Formula> (925)
C28H27F4N7O3S

>  <MolWeight> (925)
617.6176928

>  <Cat> (925)
S7704

>  <Name> (925)
LY2584702 tosylate

>  <Synonyms> (925)
N/A

>  <Target> (925)
S6 Kinase

>  <Form> (925)
Free Base

>  <CAS> (925)
1082949-68-5

>  <URL> (925)
http://www.selleckchem.com/products/ly2584702-tosylate.html

$$$$
Calpeptin.cdx
csChFnd80/08032010512D

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0518    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <Mol_ID> (926)
2992

>  <Formula> (926)
C20H30N2O4

>  <MolWeight> (926)
362.4632

>  <Cat> (926)
S7396

>  <Name> (926)
Calpeptin

>  <Synonyms> (926)
N/A

>  <Target> (926)
Cysteine Protease

>  <Form> (926)
Free Base

>  <CAS> (926)
117591-20-5

>  <URL> (926)
http://www.selleckchem.com/products/calpeptin.html

$$$$
LY2090314.cdx
csChFnd80/08032010512D

 38 44  0  0  0  0  0  0  0  0999 V2000
    4.4967    3.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384    2.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    4.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598    5.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    4.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7441    2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9537    2.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9416    4.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7187    4.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490    6.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390    6.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    1.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335    7.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8977    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0368    9.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1389    8.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453    7.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4871    9.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688    9.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4645    6.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0877    4.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2231    4.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8802    6.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7422    4.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6280    5.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2193    7.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8356    7.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1716    2.2143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  6  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  2  0  0  0  0
 25 27  2  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 33  1  0  0  0  0
  9 38  1  0  0  0  0
M  END
>  <Mol_ID> (927)
2993

>  <Formula> (927)
C28H25FN6O3

>  <MolWeight> (927)
512.5349032

>  <Cat> (927)
S7063

>  <Name> (927)
LY2090314

>  <Synonyms> (927)
603288-22-8

>  <Target> (927)
GSK-3

>  <Form> (927)
Free Base

>  <CAS> (927)
603288-22-8

>  <URL> (927)
http://www.selleckchem.com/products/ly2090314.html

$$$$
UNC0379.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
>  <Mol_ID> (928)
2995

>  <Formula> (928)
C23H35N5O2

>  <MolWeight> (928)
413.5563

>  <Cat> (928)
S7570

>  <Name> (928)
UNC0379

>  <Synonyms> (928)
N/A

>  <Target> (928)
Histone Methyltransferase

>  <Form> (928)
Free Base

>  <CAS> (928)
1620401-82-2

>  <URL> (928)
http://www.selleckchem.com/products/unc0379.html

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/08032010512D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.9475    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.9475    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
M  END
>  <Mol_ID> (929)
2997

>  <Formula> (929)
C14H22Cl2N2

>  <MolWeight> (929)
289.24388

>  <Cat> (929)
S7574

>  <Name> (929)
GSK-LSD1 2HCl

>  <Synonyms> (929)
N/A

>  <Target> (929)
Histone Demethylase

>  <Form> (929)
Dihydrochloride

>  <CAS> (929)
1431368-48-7

>  <URL> (929)
http://www.selleckchem.com/products/gsk-lsd1-2hcl.html

$$$$
GSK126.cdx
csChFnd80/08032010512D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636    3.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5268    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8330    2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7698    3.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
M  END
>  <Mol_ID> (930)
3000

>  <Formula> (930)
C31H38N6O2

>  <MolWeight> (930)
526.67242

>  <Cat> (930)
S7061

>  <Name> (930)
GSK126

>  <Synonyms> (930)
N/A

>  <Target> (930)
Histone Methyltransferase

>  <Form> (930)
Free Base

>  <CAS> (930)
1346574-57-9

>  <URL> (930)
http://www.selleckchem.com/products/gsk126.html

$$$$
EPZ015666.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.1395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6266    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  8  1  0  0  0  0
M  END
>  <Mol_ID> (931)
3004

>  <Formula> (931)
C20H25N5O3

>  <MolWeight> (931)
383.4442

>  <Cat> (931)
S7748

>  <Name> (931)
EPZ015666

>  <Synonyms> (931)
N/A

>  <Target> (931)
Histone Methyltransferase

>  <Form> (931)
Free Base

>  <CAS> (931)
1616391-65-1

>  <URL> (931)
http://www.selleckchem.com/products/epz015666.html

$$$$
S-crizotinib.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0958    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    3.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    4.8996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    4.8983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    3.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    2.4286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9491    2.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3779    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3779    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369    0.7810    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    3.2521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    2.4284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    3.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    2.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    2.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    2.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  9 30  1  6  0  0  0
 19  1  1  0  0  0  0
M  END
>  <Mol_ID> (932)
3014

>  <Formula> (932)
C21H22Cl2FN5O

>  <MolWeight> (932)
450.3366832

>  <Cat> (932)
S7505

>  <Name> (932)
(S)-crizotinib

>  <Synonyms> (932)
N/A

>  <Target> (932)
MTH1

>  <Form> (932)
Free Base

>  <CAS> (932)
1374356-45-2

>  <URL> (932)
http://www.selleckchem.com/products/s-crizotinib.html

$$$$
SAR405838 (MI-773).cdx
csChFnd80/08032010512D

 38 42  0  0  0  0  0  0  0  0999 V2000
    5.4821    3.5333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5269    2.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8718    1.7437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6573    2.9026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    4.0078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1868    5.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2166    6.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460    5.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8513    6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4513    6.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7590    5.6066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4667    4.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667    4.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5590    5.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9541    5.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275    2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    0.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    3.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726    1.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    6.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    4.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    3.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    4.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    6.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    6.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8617    0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093    1.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1958    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5704    2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5569    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334    0.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9755    6.7214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    8.1190    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11  8  1  1  0  0  0
 14 15  1  6  0  0  0
  2 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  1  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
  1 27  1  1  0  0  0
  3 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 19 35  2  0  0  0  0
 22 36  1  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  0  0  0  0
M  END
>  <Mol_ID> (933)
3015

>  <Formula> (933)
C29H34Cl2FN3O3

>  <MolWeight> (933)
562.5029632

>  <Cat> (933)
S7649

>  <Name> (933)
MI-773 (SAR405838)

>  <Synonyms> (933)
N/A

>  <Target> (933)
Mdm2

>  <Form> (933)
Free Base

>  <CAS> (933)
1303607-60-4

>  <URL> (933)
http://www.selleckchem.com/products/mi-773-sar405838.html

$$$$
UM729 (C07).cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.6363    8.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    7.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    6.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819    7.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    9.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2313    7.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887    8.8862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9901    5.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4020    5.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2183    6.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6367    7.6437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    9.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    8.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   10.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1789    4.2263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563    2.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1461    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7229    1.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124    1.4114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6911    0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0844    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8990    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3206    2.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9277    2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (934)
3016

>  <Formula> (934)
C20H25N5O2

>  <MolWeight> (934)
367.4448

>  <Cat> (934)
S7510

>  <Name> (934)
UM729

>  <Synonyms> (934)
C07

>  <Target> (934)
AhR

>  <Form> (934)
Free Base

>  <CAS> (934)
1448723-60-1

>  <URL> (934)
http://www.selleckchem.com/products/um729.html

$$$$
SRT2104 (GSK2245840).cdx
csChFnd80/08032010512D

 36 41  0  0  0  0  0  0  0  0999 V2000
    6.4891   11.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   10.1618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3455   10.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539   11.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066   12.3285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0774   11.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1887    9.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500   11.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8342   13.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   13.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   12.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   11.3468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   10.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6425    7.7805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5782    9.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828    6.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9366    5.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7798    4.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1693    4.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7155    5.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    6.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519    5.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5965    6.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    5.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    4.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740    3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    5.9040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    4.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    3.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469    1.8311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663    2.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (935)
3020

>  <Formula> (935)
C26H24N6O2S2

>  <MolWeight> (935)
516.63776

>  <Cat> (935)
S7792

>  <Name> (935)
SRT2104 (GSK2245840)

>  <Synonyms> (935)
N/A

>  <Target> (935)
Sirtuin

>  <Form> (935)
Free Base

>  <CAS> (935)
1093403-33-8

>  <URL> (935)
http://www.selleckchem.com/products/srt2104-gsk2245840.html

$$$$
BRD73954.cdx
csChFnd80/08032010512D

 21 22  0  0  0  0  0  0  0  0999 V2000
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (936)
3022

>  <Formula> (936)
C16H16N2O3

>  <MolWeight> (936)
284.30984

>  <Cat> (936)
S7726

>  <Name> (936)
BRD73954

>  <Synonyms> (936)
N/A

>  <Target> (936)
HDAC

>  <Form> (936)
Free Base

>  <CAS> (936)
1440209-96-0

>  <URL> (936)
http://www.selleckchem.com/products/brd73954.html

$$$$
LY2409881.cdx
csChFnd80/08032010512D

 36 37  0  0  0  0  0  0  0  0999 V2000
   11.7688    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0688    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7688    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1688    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1688    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6688    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8459    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8459    1.2880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937    5.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5102    5.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937    7.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    8.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    8.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0712    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8664    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2615    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9591    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3542    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0518    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4518    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1518    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4518    9.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0518    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3518    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1494   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.5454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.5454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   10.8232    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 19  1  0  0  0  0
  3 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (937)
3025

>  <Formula> (937)
C24H32Cl4N6OS

>  <MolWeight> (937)
594.42748

>  <Cat> (937)
S7697

>  <Name> (937)
LY2409881

>  <Synonyms> (937)
N/A

>  <Target> (937)
I¦ÊB/IKK

>  <Form> (937)
Trihydrochloride

>  <CAS> (937)
946518-60-1

>  <URL> (937)
http://www.selleckchem.com/products/ly2409881.html

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.9786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6159    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3413    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    4.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727    1.9583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    4.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    2.3250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    5.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    6.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    6.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    5.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    7.0116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 18 13  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (938)
3027

>  <Formula> (938)
C18H17Cl2FN4OS

>  <MolWeight> (938)
427.3231832

>  <Cat> (938)
S7521

>  <Name> (938)
Afuresertib (GSK2110183)

>  <Synonyms> (938)
N/A

>  <Target> (938)
Akt

>  <Form> (938)
Free Base

>  <CAS> (938)
1047644-62-1

>  <URL> (938)
http://www.selleckchem.com/products/afuresertib-gsk2110183.html

$$$$
GNE-317.cdx
csChFnd80/08032010512D

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.9235    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    4.6326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7732    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9857    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7732    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    1.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    4.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 11  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (939)
3028

>  <Formula> (939)
C19H22N6O3S

>  <MolWeight> (939)
414.48138

>  <Cat> (939)
S7798

>  <Name> (939)
GNE-317

>  <Synonyms> (939)
N/A

>  <Target> (939)
PI3K

>  <Form> (939)
Free Base

>  <CAS> (939)
1394076-92-6

>  <URL> (939)
http://www.selleckchem.com/products/gne-317.html

$$$$
CB-839.cdx
csChFnd80/08032010512D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.8523    4.5101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470    3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.2563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3606    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    4.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5699    2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9948    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2103    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4196    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    3.1607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361    4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    4.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    5.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    2.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    1.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4275    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8524    0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8444    2.1068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6281    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0687    0.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2772    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4936    0.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2693    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4777    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6941    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9026    2.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8946    4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6783    4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4698    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703    6.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8828    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1828    8.2466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0952    7.7342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5828    5.8218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (940)
3029

>  <Formula> (940)
C26H24F3N7O3S

>  <MolWeight> (940)
571.5740696

>  <Cat> (940)
S7655

>  <Name> (940)
CB-839

>  <Synonyms> (940)
N/A

>  <Target> (940)
Glutaminase

>  <Form> (940)
Free Base

>  <CAS> (940)
1439399-58-2

>  <URL> (940)
http://www.selleckchem.com/products/cb-839.html

$$$$
LDN-214117.cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (941)
3030

>  <Formula> (941)
C25H29N3O3

>  <MolWeight> (941)
419.51606

>  <Cat> (941)
S7627

>  <Name> (941)
LDN-214117

>  <Synonyms> (941)
N/A

>  <Target> (941)
TGF-beta/Smad

>  <Form> (941)
Free Base

>  <CAS> (941)
1627503-67-6

>  <URL> (941)
http://www.selleckchem.com/products/ldn-214117.html

$$$$
BRD7552.cdx
csChFnd80/08032010512D

 51 56  0  0  0  0  0  0  0  0999 V2000
   10.8825    9.9012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8825    8.5012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0949    7.8012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3073    8.5012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3073    9.9012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0949   10.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742   10.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156   10.5987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    7.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    7.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156   11.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    9.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    4.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    3.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    4.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2231    2.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6154    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1849    3.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    6.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6296    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5914    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.7109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    9.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  5  8  1  6  0  0  0
  2  9  1  6  0  0  0
  4 10  1  6  0  0  0
  3 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
  9 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  7 51  1  0  0  0  0
M  END
>  <Mol_ID> (942)
3031

>  <Formula> (942)
C33H33N3O15

>  <MolWeight> (942)
711.62622

>  <Cat> (942)
S7363

>  <Name> (942)
BRD7552

>  <Synonyms> (942)
N/A

>  <Target> (942)
Others

>  <Form> (942)
Free Base

>  <CAS> (942)
1137359-47-7

>  <URL> (942)
http://www.selleckchem.com/products/brd7552.html

$$$$
NU1025.cdx
csChFnd80/08032010512D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    1.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    3.5052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (943)
3034

>  <Formula> (943)
C9H8N2O2

>  <MolWeight> (943)
176.17202

>  <Cat> (943)
S7730

>  <Name> (943)
NU1025

>  <Synonyms> (943)
NSC 696807

>  <Target> (943)
PARP

>  <Form> (943)
Free Base

>  <CAS> (943)
90417-38-2

>  <URL> (943)
http://www.selleckchem.com/products/nu1025.html

$$$$
Marimastat (BB-25.cdx
csChFnd80/08032010512D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  1  0  0  0
  2 22  2  0  0  0  0
  1 23  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (944)
3035

>  <Formula> (944)
C15H29N3O5

>  <MolWeight> (944)
331.40786

>  <Cat> (944)
S7156

>  <Name> (944)
Marimastat (BB-2516)

>  <Synonyms> (944)
N/A

>  <Target> (944)
MMP

>  <Form> (944)
Free Base

>  <CAS> (944)
154039-60-8

>  <URL> (944)
http://www.selleckchem.com/products/marimastat.html

$$$$
MHY1485.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0392    4.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    4.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2611    2.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    4.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8819    4.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8839    2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6649    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0901    4.9759    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0901    6.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3026    4.2759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0019    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    6.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    7.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    8.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    9.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    0.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  6 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
  4 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (945)
3037

>  <Formula> (945)
C17H21N7O4

>  <MolWeight> (945)
387.39314

>  <Cat> (945)
S7811

>  <Name> (945)
MHY1485

>  <Synonyms> (945)
N/A

>  <Target> (945)
mTOR

>  <Form> (945)
Free Base

>  <CAS> (945)
326914-06-1

>  <URL> (945)
http://www.selleckchem.com/products/mhy1485.html

$$$$
ERK5-IN-1.cdx
csChFnd80/08032010512D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0453   12.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   13.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   10.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297   10.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297   13.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   13.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7183    9.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1144    9.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7218   10.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9332   11.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532    8.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532   14.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8026   14.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0914    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563    6.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1744    7.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  7 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 33  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 43 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
>  <Mol_ID> (946)
3038

>  <Formula> (946)
C36H46N8O3

>  <MolWeight> (946)
638.80224

>  <Cat> (946)
S7334

>  <Name> (946)
ERK5-IN-1

>  <Synonyms> (946)
N/A

>  <Target> (946)
ERK

>  <Form> (946)
Free Base

>  <CAS> (946)
1435488-37-1

>  <URL> (946)
http://www.selleckchem.com/products/erk5-in-1.html

$$$$
KNK437.cdx
csChFnd80/08032010512D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0108    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    2.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184    3.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4735    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7544    1.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (947)
3041

>  <Formula> (947)
C13H11NO4

>  <MolWeight> (947)
245.23074

>  <Cat> (947)
S7750

>  <Name> (947)
KNK437

>  <Synonyms> (947)
N/A

>  <Target> (947)
HSP (e.g. HSP90)

>  <Form> (947)
Free Base

>  <CAS> (947)
218924-25-5

>  <URL> (947)
http://www.selleckchem.com/products/knk437.html

$$$$
XL147.cdx
csChFnd80/08032010512D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2240    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8240    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 12  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 32  1  0  0  0  0
 14 33  2  0  0  0  0
 14 34  2  0  0  0  0
 22 35  2  0  0  0  0
 23 36  1  0  0  0  0
 37 23  1  0  0  0  0
M  END
>  <Mol_ID> (948)
3044

>  <Formula> (948)
C25H25ClN6O4S

>  <MolWeight> (948)
541.0218

>  <Cat> (948)
S7645

>  <Name> (948)
Pilaralisib (XL147)

>  <Synonyms> (948)
N/A

>  <Target> (948)
PI3K

>  <Form> (948)
Free Base

>  <CAS> (948)
934526-89-3

>  <URL> (948)
http://www.selleckchem.com/products/pilaralisib-xl147.html

$$$$
VER155008.cdx
csChFnd80/08032010512D

 38 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.7608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    6.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    7.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    7.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    7.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    8.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    8.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    9.6981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2793    7.2733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.5967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3661    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1890    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5205    1.7641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5205    3.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    1.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0647    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3436    1.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4763    0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7552    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9016    2.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7689    3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900    2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1805    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4592    3.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 21  7  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  1  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  3  0  0  0  0
M  END
>  <Mol_ID> (949)
3047

>  <Formula> (949)
C25H23Cl2N7O4

>  <MolWeight> (949)
556.40062

>  <Cat> (949)
S7751

>  <Name> (949)
VER155008

>  <Synonyms> (949)
C07

>  <Target> (949)
HSP (e.g. HSP90)

>  <Form> (949)
Free Base

>  <CAS> (949)
1134156-31-2

>  <URL> (949)
http://www.selleckchem.com/products/ver155008.html

$$$$
ARRY-614.cdx
csChFnd80/08032010512D

 41 45  0  0  0  0  0  0  0  0999 V2000
    3.5584    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    4.0764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    5.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    6.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4039    7.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4039    8.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    9.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    8.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    7.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915   11.0643    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6121    6.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8204    7.5691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0286    6.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1442    7.7093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4275    7.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7402    5.7974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1346    5.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6838    6.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6288    7.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0437    7.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9935    6.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4539    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4036    7.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8231    4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4493    5.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    3.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9826    2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2767    3.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0286    5.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0656    1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 23 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (950)
3048

>  <Formula> (950)
C31H33FN6O3

>  <MolWeight> (950)
556.6305232

>  <Cat> (950)
S7799

>  <Name> (950)
Pexmetinib (ARRY-614)

>  <Synonyms> (950)
N/A

>  <Target> (950)
p38 MAPK

>  <Form> (950)
Free Base

>  <CAS> (950)
945614-12-0

>  <URL> (950)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

$$$$
Pyridostatin.cdx
csChFnd80/08032010512D

 51 54  0  0  0  0  0  0  0  0999 V2000
    8.3894    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3894    2.4183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0899    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    6.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    7.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    9.6816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4861    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1842    2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1842    4.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5793    4.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3266    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7499    3.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3793    5.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6320    6.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2320    6.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7793    5.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4320    6.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6848    7.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2848    7.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    1.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    3.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4480    2.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8675    2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5717    3.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9618    3.7893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    6.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    7.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    7.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    6.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    3.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4635    7.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0673    7.8835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8597    7.8835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4635    6.4873    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4635    9.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2544    9.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6727    9.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 30  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END
>  <Mol_ID> (951)
3049

>  <Formula> (951)
C33H33F3N8O7

>  <MolWeight> (951)
710.6597296

>  <Cat> (951)
S7444

>  <Name> (951)
Pyridostatin Trifluoroacetate Salt

>  <Synonyms> (951)
N/A

>  <Target> (951)
DNA/RNA Synthesis

>  <Form> (951)
trifluoroacetat

>  <CAS> (951)
1085412-37-8

>  <URL> (951)
http://www.selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

$$$$
GSK J1.cdx
csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.3142    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9473    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1556    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3638    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5720    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7802    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5720    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    8.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    9.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    6.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    6.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (952)
3051

>  <Formula> (952)
C22H23N5O2

>  <MolWeight> (952)
389.45032

>  <Cat> (952)
S7581

>  <Name> (952)
GSK J1

>  <Synonyms> (952)
N/A

>  <Target> (952)
Histone Demethylase

>  <Form> (952)
Free Base

>  <CAS> (952)
1373422-53-7

>  <URL> (952)
http://www.selleckchem.com/products/gsk-j1.html

$$$$
BG45.cdx
csChFnd80/08032010512D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (953)
3052

>  <Formula> (953)
C11H10N4O

>  <MolWeight> (953)
214.2233

>  <Cat> (953)
S7689

>  <Name> (953)
BG45

>  <Synonyms> (953)
N/A

>  <Target> (953)
HDAC

>  <Form> (953)
Free Base

>  <CAS> (953)
926259-99-6

>  <URL> (953)
http://www.selleckchem.com/products/bg45.html

$$$$
HTH-01-015.cdx
csChFnd80/08032010512D

 35 40  0  0  0  0  0  0  0  0999 V2000
    4.9506    9.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9506    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630    7.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630    9.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    6.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    7.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4423    8.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700   10.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6235    6.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0196    6.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6271    7.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8384    8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8083    5.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2044    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8118    6.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0232    7.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585   11.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7078   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585    5.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    7.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  1  0  0  0  0
  2 23  1  0  0  0  0
  6 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
M  END
>  <Mol_ID> (954)
3053

>  <Formula> (954)
C26H28N8O

>  <MolWeight> (954)
468.55352

>  <Cat> (954)
S7318

>  <Name> (954)
HTH-01-015

>  <Synonyms> (954)
N/A

>  <Target> (954)
AMPK

>  <Form> (954)
Free Base

>  <CAS> (954)
1613724-42-7

>  <URL> (954)
http://www.selleckchem.com/products/hth-01-015.html

$$$$
BVD-523.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.9944    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3394    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0566    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    8.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    7.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    9.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9999   11.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    9.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   11.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   10.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    9.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    8.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (955)
3056

>  <Formula> (955)
C21H22Cl2N4O2

>  <MolWeight> (955)
433.33098

>  <Cat> (955)
S7854

>  <Name> (955)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (955)
N/A

>  <Target> (955)
ERK

>  <Form> (955)
Free Base

>  <CAS> (955)
869886-67-9

>  <URL> (955)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
BPTES.cdx
csChFnd80/08032010512D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    2.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    2.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    2.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    3.0140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265    0.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262    0.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4841    2.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8999    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0988    2.8252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3161    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5150    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8330    2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2479    0.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6477    0.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0980    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9764    2.8863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2964    2.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5182    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7124    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9342    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5457    0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9617    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1877    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3861    0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3586    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1326    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 20 21  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
M  END
>  <Mol_ID> (956)
3058

>  <Formula> (956)
C24H24N6O2S3

>  <MolWeight> (956)
524.68136

>  <Cat> (956)
S7753

>  <Name> (956)
BPTES

>  <Synonyms> (956)
N/A

>  <Target> (956)
Glutaminase

>  <Form> (956)
Free Base

>  <CAS> (956)
314045-39-1

>  <URL> (956)
http://www.selleckchem.com/products/bptes.html

$$$$
Dorsomorphin.cdx
csChFnd80/08032010512D

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0994    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4688    6.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9014    7.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9646    8.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5952    8.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1626    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (957)
3059

>  <Formula> (957)
C24H25N5O

>  <MolWeight> (957)
399.4882

>  <Cat> (957)
S7840

>  <Name> (957)
Dorsomorphin (Compound C)

>  <Synonyms> (957)
Compound C, BML-275

>  <Target> (957)
AMPK

>  <Form> (957)
Free Base

>  <CAS> (957)
866405-64-3

>  <URL> (957)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
Licochalcone A.cdx
csChFnd80/08032010512D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (958)
3060

>  <Formula> (958)
C21H22O4

>  <MolWeight> (958)
338.39698

>  <Cat> (958)
S7828

>  <Name> (958)
Licochalcone A

>  <Synonyms> (958)
N/A

>  <Target> (958)
Estrogen/progestogen Receptor

>  <Form> (958)
Free Base

>  <CAS> (958)
58749-22-7

>  <URL> (958)
http://www.selleckchem.com/products/licochalcone-a.html

$$$$
E3330.cdx
csChFnd80/08032010512D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
  4 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (959)
3061

>  <Formula> (959)
C21H30O6

>  <MolWeight> (959)
378.4593

>  <Cat> (959)
S7445

>  <Name> (959)
E3330

>  <Synonyms> (959)
N/A

>  <Target> (959)
DNA/RNA Synthesis

>  <Form> (959)
Free Base

>  <CAS> (959)
136164-66-4

>  <URL> (959)
http://www.selleckchem.com/products/e3330.html

$$$$
KC7F2.cdx
csChFnd80/08032010512D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  2  0  0  0  0
 26 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
>  <Mol_ID> (960)
3064

>  <Formula> (960)
C16H16Cl4N2O4S4

>  <MolWeight> (960)
570.38124

>  <Cat> (960)
S7946

>  <Name> (960)
KC7F2

>  <Synonyms> (960)
N/A

>  <Target> (960)
HIF

>  <Form> (960)
Free Base

>  <CAS> (960)
927822-86-4

>  <URL> (960)
http://www.selleckchem.com/products/kc7f2.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (961)
3065

>  <Formula> (961)
C5H4FN3O2

>  <MolWeight> (961)
157.1025632

>  <Cat> (961)
S7975

>  <Name> (961)
Favipiravir (T-705)

>  <Synonyms> (961)
N/A

>  <Target> (961)
DNA/RNA Synthesis

>  <Form> (961)
Free Base

>  <CAS> (961)
259793-96-9

>  <URL> (961)
http://www.selleckchem.com/products/favipiravir-t-705.html

$$$$

csChFnd80/08032010512D

 33 37  0  0  0  0  0  0  0  0999 V2000
    8.4716    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4584    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8831    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2105    0.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0440    1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2319    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4440    1.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1796    5.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336    0.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2059    6.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6173    7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2273    7.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9568    6.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1730    8.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482    8.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    6.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6320    5.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528    6.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985    7.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2451    3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    4.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    4.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    4.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    2.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  2  0  0  0  0
 26 11  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 30  1  0  0  0  0
M  END
>  <Mol_ID> (962)
3066

>  <Formula> (962)
C26H28N4O3

>  <MolWeight> (962)
444.52552

>  <Cat> (962)
S7921

>  <Name> (962)
DEL-22379

>  <Synonyms> (962)
N/A

>  <Target> (962)
ERK

>  <Form> (962)
Free Base

>  <CAS> (962)
181223-80-3

>  <URL> (962)
http://www.selleckchem.com/products/del-22379.html

$$$$
BBI608(Napabucasin.cdx
csChFnd80/08032010512D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  2  0  0  0  0
  7 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (963)
3067

>  <Formula> (963)
C14H8O4

>  <MolWeight> (963)
240.21092

>  <Cat> (963)
S7977

>  <Name> (963)
Napabucasin

>  <Synonyms> (963)
N/A

>  <Target> (963)
STAT

>  <Form> (963)
Free Base

>  <CAS> (963)
83280-65-3

>  <URL> (963)
http://www.selleckchem.com/products/napabucasin-bbi608.html

$$$$
PFI-4.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    1.9484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    5.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8157    3.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 12  1  0  0  0  0
  8 28  2  0  0  0  0
M  END
>  <Mol_ID> (964)
3069

>  <Formula> (964)
C21H24N4O3

>  <MolWeight> (964)
380.44026

>  <Cat> (964)
S7906

>  <Name> (964)
PFI-4

>  <Synonyms> (964)
N/A

>  <Target> (964)
Epigenetic Reader Domain

>  <Form> (964)
Free Base

>  <CAS> (964)
900305-37-5

>  <URL> (964)
http://www.selleckchem.com/products/pfi-4.html

$$$$
L-685,458.cdx
csChFnd80/08032010512D

 49 51  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1655    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5904    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5904    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8763    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  8 21  2  0  0  0  0
  7 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  5 26  2  0  0  0  0
  4 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
  2 34  1  6  0  0  0
  1 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37  1  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 36 44  1  0  0  0  0
 36 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (965)
3070

>  <Formula> (965)
C39H52N4O6

>  <MolWeight> (965)
672.85338

>  <Cat> (965)
S7673

>  <Name> (965)
L-685,458

>  <Synonyms> (965)
N/A

>  <Target> (965)
Gamma-secretase

>  <Form> (965)
Free Base

>  <CAS> (965)
292632-98-5

>  <URL> (965)
http://www.selleckchem.com/products/l-685-458.html

$$$$
ASP015K.cdx
csChFnd80/08032010512D

 24 28  0  0  0  0  0  0  0  0999 V2000
    3.8859    6.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    5.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3108    5.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3108    6.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    7.4795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    7.2121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    6.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    4.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7356    5.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    3.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    0.3847    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5668    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    2.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  3 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 13  1  1  0  0  0
 14 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
>  <Mol_ID> (966)
3073

>  <Formula> (966)
C18H22N4O2

>  <MolWeight> (966)
326.39288

>  <Cat> (966)
S7650

>  <Name> (966)
Peficitinib (ASP015K, JNJ-54781532)

>  <Synonyms> (966)
N/A

>  <Target> (966)
JAK

>  <Form> (966)
Free Base

>  <CAS> (966)
944118-01-8

>  <URL> (966)
http://www.selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

$$$$
Spautin-1.cdx
csChFnd80/08032010512D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (967)
3077

>  <Formula> (967)
C15H11F2N3

>  <MolWeight> (967)
271.2647464

>  <Cat> (967)
S7888

>  <Name> (967)
Spautin-1

>  <Synonyms> (967)
N/A

>  <Target> (967)
Autophagy

>  <Form> (967)
Free Base

>  <CAS> (967)
1262888-28-7

>  <URL> (967)
http://www.selleckchem.com/products/spautin-1.html

$$$$
GSK621.cdx
csChFnd80/08032010512D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.2517    7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    5.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    8.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   10.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   12.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   10.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    9.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   12.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2091    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5785    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0111    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5070    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  8  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <Mol_ID> (968)
3078

>  <Formula> (968)
C26H20ClN3O5

>  <MolWeight> (968)
489.9071

>  <Cat> (968)
S7898

>  <Name> (968)
GSK621

>  <Synonyms> (968)
N/A

>  <Target> (968)
AMPK

>  <Form> (968)
Free Base

>  <CAS> (968)
1346607-05-3

>  <URL> (968)
http://www.selleckchem.com/products/gsk621.html

$$$$
6-Thio-dG.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    2.5997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4145    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8126    1.1741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3143    2.4812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2263    3.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6666    2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6565    1.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  4  9  1  0  0  0  0
 12  9  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
M  END
>  <Mol_ID> (969)
3081

>  <Formula> (969)
C10H13N5O3S

>  <MolWeight> (969)
283.30692

>  <Cat> (969)
S7757

>  <Name> (969)
6-Thio-dG

>  <Synonyms> (969)
N/A

>  <Target> (969)
DNA/RNA Synthesis

>  <Form> (969)
Free Base

>  <CAS> (969)
789-61-7

>  <URL> (969)
http://www.selleckchem.com/products/6-thio-dg.html

$$$$
ORY-1001.cdx
csChFnd80/08032010512D

 19 19  0  0  0  0  0  0  0  0999 V2000
   14.3326    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3326    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5450    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7575    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7575    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5450    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9699    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1823    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8823    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5823    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7948    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0072    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2196    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2196    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0072    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7948    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.6166    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.6166    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (970)
3086

>  <Formula> (970)
C15H24Cl2N2

>  <MolWeight> (970)
303.27046

>  <Cat> (970)
S7795

>  <Name> (970)
ORY-1001 (RG-6016) 2HCl

>  <Synonyms> (970)
N/A

>  <Target> (970)
Histone Demethylase

>  <Form> (970)
Dihydrochloride

>  <CAS> (970)
1431326-61-2

>  <URL> (970)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

$$$$
LM-3334 VX-509.cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388    0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3076    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    3.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    3.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0133    3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977    4.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    2.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    0.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6524    2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    3.0973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8634    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750    2.3943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2880    3.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939    1.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1943    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6961    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    2.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2880    4.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7221    3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9023    2.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1490    3.1597    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0433    1.3917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818    1.4605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (971)
3097

>  <Formula> (971)
C18H19F3N6O

>  <MolWeight> (971)
392.3782696

>  <Cat> (971)
S7541

>  <Name> (971)
Decernotinib (VX-509)

>  <Synonyms> (971)
N/A

>  <Target> (971)
JAK

>  <Form> (971)
Free Base

>  <CAS> (971)
944842-54-0

>  <URL> (971)
http://www.selleckchem.com/products/decernotinib-vx-509.html

$$$$
VX-11e (VTX-11e, Vertex-11e).cdx
csChFnd80/08032010512D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    6.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    5.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    4.1427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4521    6.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0979    4.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9208    3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    5.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0597    5.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3514    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1743    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5666    0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1360    2.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3131    3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5284    2.3165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 26  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (972)
3098

>  <Formula> (972)
C24H20Cl2FN5O2

>  <MolWeight> (972)
500.3523032

>  <Cat> (972)
S7709

>  <Name> (972)
VX-11e

>  <Synonyms> (972)
VTX-11e, Vertex-11e

>  <Target> (972)
ERK

>  <Form> (972)
Free Base

>  <CAS> (972)
896720-20-0

>  <URL> (972)
http://www.selleckchem.com/products/vx-11e.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/08032010512D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (973)
3102

>  <Formula> (973)
C13H14N6O

>  <MolWeight> (973)
270.28986

>  <Cat> (973)
S7646

>  <Name> (973)
Voxtalisib (XL765, SAR245409)

>  <Synonyms> (973)
N/A

>  <Target> (973)
PI3K

>  <Form> (973)
Free Base

>  <CAS> (973)
934493-76-2

>  <URL> (973)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
Mitomycin C.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9688    3.9326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4014    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    5.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    7.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    7.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1232    0.9674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1232    2.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069    3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 20 22  1  1  0  0  0
 21 22  1  1  0  0  0
 12 23  1  6  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (974)
3103

>  <Formula> (974)
C15H18N4O5

>  <MolWeight> (974)
334.32722

>  <Cat> (974)
S8146

>  <Name> (974)
Mitomycin C

>  <Synonyms> (974)
N/A
N/A
N/A

>  <Target> (974)
DNA/RNA Synthesis

>  <Form> (974)
Free Base

>  <CAS> (974)
18451

>  <URL> (974)
http://www.selleckchem.com/products/mitomycin-c.html

$$$$
PS-1145.cdx
csChFnd80/08032010512D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    5.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    6.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554    7.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    7.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (975)
3104

>  <Formula> (975)
C17H11ClN4O

>  <MolWeight> (975)
322.74844

>  <Cat> (975)
S7691

>  <Name> (975)
PS-1145

>  <Synonyms> (975)
N/A

>  <Target> (975)
I¦ÊB/IKK

>  <Form> (975)
Free base

>  <CAS> (975)
431898-65-6

>  <URL> (975)
http://www.selleckchem.com/products/ps-1145.html

$$$$
NVP-TNKS656.cdx
csChFnd80/08032010512D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5946    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (976)
3105

>  <Formula> (976)
C27H34N4O5

>  <MolWeight> (976)
494.58266

>  <Cat> (976)
S7238

>  <Name> (976)
NVP-TNKS656

>  <Synonyms> (976)
N/A

>  <Target> (976)
PARP

>  <Form> (976)
Free Base

>  <CAS> (976)
1419949-20-4

>  <URL> (976)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
LJI308.cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 12 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (977)
3107

>  <Formula> (977)
C21H18F2N2O2

>  <MolWeight> (977)
368.3766264

>  <Cat> (977)
S7871

>  <Name> (977)
LJI308

>  <Synonyms> (977)
N/A

>  <Target> (977)
S6 Kinase

>  <Form> (977)
Free Base

>  <CAS> (977)
1627709-94-7

>  <URL> (977)
http://www.selleckchem.com/products/lji308.html

$$$$
FG-2216.cdx
csChFnd80/08032010512D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (978)
3108

>  <Formula> (978)
C12H9ClN2O4

>  <MolWeight> (978)
280.66386

>  <Cat> (978)
S7979

>  <Name> (978)
FG-2216

>  <Synonyms> (978)
N/A

>  <Target> (978)
HIF

>  <Form> (978)
Free Base

>  <CAS> (978)
223387-75-5

>  <URL> (978)
http://www.selleckchem.com/products/fg-2216.html

$$$$
Ripasudil (K-115) hydrochloride dihydrate.cdx
csChFnd80/08032010512D

 25 24  0  0  0  0  0  0  0  0999 V2000
    9.9244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3493    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3493    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1369    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1369    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9617    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1346    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2617    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8617    8.6669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9889    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3004    6.2074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2058    5.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9497    3.4494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   26.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  1  0  0  0
M  END
>  <Mol_ID> (979)
3110

>  <Formula> (979)
C15H23ClFN3O4S

>  <MolWeight> (979)
395.8772232

>  <Cat> (979)
S7995

>  <Name> (979)
Ripasudil (K-115)

>  <Synonyms> (979)
N/A

>  <Target> (979)
ROCK

>  <Form> (979)
Hydrochloride dihydrate

>  <CAS> (979)
887375-67-9

>  <URL> (979)
http://www.selleckchem.com/products/ripasudil-k-115.html

$$$$
PX-12.cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.3451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.3451    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (980)
3111

>  <Formula> (980)
C7H12N2S2

>  <MolWeight> (980)
188.31358

>  <Cat> (980)
S7947

>  <Name> (980)
PX-12

>  <Synonyms> (980)
N/A

>  <Target> (980)
Thioredoxin

>  <Form> (980)
Free Base

>  <CAS> (980)
141400-58-0

>  <URL> (980)
http://www.selleckchem.com/products/px-12.html

$$$$
SGC707.cdx
csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (981)
3114

>  <Formula> (981)
C16H18N4O2

>  <MolWeight> (981)
298.33972

>  <Cat> (981)
S7832

>  <Name> (981)
SGC707

>  <Synonyms> (981)
N/A

>  <Target> (981)
Histone Methyltransferase

>  <Form> (981)
Free Base

>  <CAS> (981)
1687736-54-4

>  <URL> (981)
http://www.selleckchem.com/products/sgc707.html

$$$$
NSC59984.cdx
csChFnd80/08032010512D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    1.7754    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6646    3.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    0.6427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (982)
3116

>  <Formula> (982)
C12H15N3O4

>  <MolWeight> (982)
265.2652

>  <Cat> (982)
S8106

>  <Name> (982)
NSC59984

>  <Synonyms> (982)
N/A

>  <Target> (982)
p53

>  <Form> (982)
Free Base

>  <CAS> (982)
803647-40-7

>  <URL> (982)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/08032010512D

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (983)
3118

>  <Formula> (983)
C21H28FN3O7

>  <MolWeight> (983)
453.4613232

>  <Cat> (983)
S8102

>  <Name> (983)
Z-VAD(OH)-FMK

>  <Synonyms> (983)
N/A

>  <Target> (983)
Caspase

>  <Form> (983)
Free Base

>  <CAS> (983)
161401-82-7

>  <URL> (983)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/08032010512D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.8918    2.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225    0.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    3.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    4.9188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921    1.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7307    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573    1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0210    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0146    3.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    1.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232    0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3134    3.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9134    3.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    5.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    7.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    7.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973    5.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  7  1  0  0  0  0
M  END
>  <Mol_ID> (984)
3120

>  <Formula> (984)
C13H14N8O2

>  <MolWeight> (984)
314.30266

>  <Cat> (984)
S8138

>  <Name> (984)
Molidustat(BAY 85-3934)

>  <Synonyms> (984)
N/A

>  <Target> (984)
HIF

>  <Form> (984)
Free Base

>  <CAS> (984)
1154028-82-6

>  <URL> (984)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (985)
3121

>  <Formula> (985)
C26H24N6O2

>  <MolWeight> (985)
452.50776

>  <Cat> (985)
S7936

>  <Name> (985)
KD025 (SLx-2119)

>  <Synonyms> (985)
N/A

>  <Target> (985)
ROCK

>  <Form> (985)
Free Base

>  <CAS> (985)
911417-87-3

>  <URL> (985)
http://www.selleckchem.com/products/kd025-(slx-2119).html

$$$$
Mirin.cdx
csChFnd80/08032010512D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.8229    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.9830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    3.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    5.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (986)
3123

>  <Formula> (986)
C10H8N2O2S

>  <MolWeight> (986)
220.24772

>  <Cat> (986)
S8096

>  <Name> (986)
Mirin

>  <Synonyms> (986)
N/A

>  <Target> (986)
ATM/ATR

>  <Form> (986)
Free Base

>  <CAS> (986)
1198097-97-0

>  <URL> (986)
http://www.selleckchem.com/products/mirin.html

$$$$
GSK2879552.cdx
csChFnd80/08032010512D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.4018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4391    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7391    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6515    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8597    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0680    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4928    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4928    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7010    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1217    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3341    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1217    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5424    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7506    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5424    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.0755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.0755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (987)
3124

>  <Formula> (987)
C23H30Cl2N2O2

>  <MolWeight> (987)
437.4025

>  <Cat> (987)
S7796

>  <Name> (987)
GSK2879552 2HCl

>  <Synonyms> (987)
N/A

>  <Target> (987)
Histone Demethylase

>  <Form> (987)
Dihydrochloride

>  <CAS> (987)
1401966-69-5

>  <URL> (987)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

$$$$
Q-VD-OPh.cdx
csChFnd80/08032010512D

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7164    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3537    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.6024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (988)
3126

>  <Formula> (988)
C26H25F2N3O6

>  <MolWeight> (988)
513.4900064

>  <Cat> (988)
S7311

>  <Name> (988)
Q-VD-Oph

>  <Synonyms> (988)
N/A

>  <Target> (988)
Caspase

>  <Form> (988)
Free Base

>  <CAS> (988)
1135695-98-5

>  <URL> (988)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
STA-21.cdx
csChFnd80/08032010512D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  3 19  2  0  0  0  0
 11 20  2  0  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (989)
3127

>  <Formula> (989)
C19H14O4

>  <MolWeight> (989)
306.31206

>  <Cat> (989)
S7951

>  <Name> (989)
STA-21

>  <Synonyms> (989)
N/A

>  <Target> (989)
STAT

>  <Form> (989)
Free Base

>  <CAS> (989)
111540-00-2

>  <URL> (989)
http://www.selleckchem.com/products/sta-21.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (990)
3129

>  <Formula> (990)
C19H27N3O6

>  <MolWeight> (990)
393.43418

>  <Cat> (990)
S8171

>  <Name> (990)
Daprodustat (GSK1278863)

>  <Synonyms> (990)
N/A

>  <Target> (990)
HIF

>  <Form> (990)
Free Base

>  <CAS> (990)
960539-70-2

>  <URL> (990)
http://www.selleckchem.com/products/daprodustat.html

$$$$
MS023.cdx
csChFnd80/08032010512D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8960    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883    2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5915    2.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5805    3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0249    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9204    4.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    3.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    4.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    5.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    5.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    3.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    7.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    7.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    5.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (991)
3130

>  <Formula> (991)
C17H25N3O

>  <MolWeight> (991)
287.3999

>  <Cat> (991)
S8112

>  <Name> (991)
MS023

>  <Synonyms> (991)
N/A

>  <Target> (991)
Histone Methyltransferase

>  <Form> (991)
Free Base

>  <CAS> (991)
1831110-54-3

>  <URL> (991)
http://www.selleckchem.com/products/ms023.html

$$$$
CC-223.cdx
csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
 16 21  2  0  0  0  0
 22 17  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  6  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (992)
3131

>  <Formula> (992)
C21H27N5O3

>  <MolWeight> (992)
397.47078

>  <Cat> (992)
S7886

>  <Name> (992)
CC-223

>  <Synonyms> (992)
N/A

>  <Target> (992)
mTOR

>  <Form> (992)
Free Base

>  <CAS> (992)
1228013-30-6

>  <URL> (992)
http://www.selleckchem.com/products/cc-223.html

$$$$
Chaetocin.cdx
csChFnd80/08032010512D

 48 57  0  0  0  0  0  0  0  0999 V2000
    9.5827    2.8281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1501    6.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3795    1.6770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2373    2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4368    3.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    7.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4774    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3096    5.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    2.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    0.5658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2085    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0416    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7678    3.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0045    7.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2037    8.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4994    8.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    5.6299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9080    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9666    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0428    3.1488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    7.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    4.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    5.8837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1111    2.0555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7864    1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1344    3.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7685    2.2844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    7.0622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8227    9.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    5.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    3.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    6.7669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4917    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    7.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2630    0.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567    8.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6863    6.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9172    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9172    8.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6863    8.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3062    1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5286    2.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9954    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  6  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 39  1  6  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 14 23  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 18 26  1  0  0  0  0
 19 27  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  2  0  0  0  0
 25 34  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  1  0  0  0
 32 37  1  0  0  0  0
 36 40  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 16  1  0  0  0  0
 26 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 47  2  0  0  0  0
 18 48  2  0  0  0  0
M  END
>  <Mol_ID> (993)
3132

>  <Formula> (993)
C30H28N6O6S4

>  <MolWeight> (993)
696.83992

>  <Cat> (993)
S8068

>  <Name> (993)
Chaetocin

>  <Synonyms> (993)
N/A

>  <Target> (993)
Histone Methyltransferase

>  <Form> (993)
Free Base

>  <CAS> (993)
28097-03-2

>  <URL> (993)
http://www.selleckchem.com/products/chaetocin.html

$$$$
LJH685.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5854    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 12 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (994)
3137

>  <Formula> (994)
C22H21F2N3O

>  <MolWeight> (994)
381.4184464

>  <Cat> (994)
S7870

>  <Name> (994)
LJH685

>  <Synonyms> (994)
N/A

>  <Target> (994)
S6 Kinase

>  <Form> (994)
Free Base

>  <CAS> (994)
1627710-50-2

>  <URL> (994)
http://www.selleckchem.com/products/ljh685.html

$$$$
GSK2141795.cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.1323    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5572    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5572    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7696    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9199    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    6.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    8.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941    7.4458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    7.1211    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    3.1246    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
>  <Mol_ID> (995)
3138

>  <Formula> (995)
C18H16Cl2F2N4O2

>  <MolWeight> (995)
429.2480464

>  <Cat> (995)
S7492

>  <Name> (995)
Uprosertib (GSK2141795)

>  <Synonyms> (995)
GSK795

>  <Target> (995)
Akt

>  <Form> (995)
Free Base

>  <CAS> (995)
1047634-65-0

>  <URL> (995)
http://www.selleckchem.com/products/gsk2141795.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    7.3084    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  7  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (996)
3139

>  <Formula> (996)
C19H19ClN4O3

>  <MolWeight> (996)
386.83216

>  <Cat> (996)
S8178

>  <Name> (996)
Wnt agonist 1

>  <Synonyms> (996)
N/A

>  <Target> (996)
Wnt/beta-catenin

>  <Form> (996)
Hydrochloride

>  <CAS> (996)
853220-52-7(free-base)

>  <URL> (996)
http://www.selleckchem.com/products/wnt-agonist-1.html

$$$$
VPS34-IN1.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 21  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (997)
3144

>  <Formula> (997)
C21H24ClN7O

>  <MolWeight> (997)
425.91456

>  <Cat> (997)
S7980

>  <Name> (997)
VPS34-IN1

>  <Synonyms> (997)
Vps34-IN-1

>  <Target> (997)
PI3K

>  <Form> (997)
Free Base

>  <CAS> (997)
1383716-33-3

>  <URL> (997)
http://www.selleckchem.com/products/vps34-in1.html

$$$$
AZ6102.cdx
csChFnd80/08032010512D

 32 36  0  0  0  0  0  0  0  0999 V2000
    5.7917    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4912    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2787    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   10.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    6.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25  7  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 22 29  2  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
 19 32  1  1  0  0  0
M  END
>  <Mol_ID> (998)
3145

>  <Formula> (998)
C25H28N6O

>  <MolWeight> (998)
428.52942

>  <Cat> (998)
S7767

>  <Name> (998)
AZ6102

>  <Synonyms> (998)
AZ-6102

>  <Target> (998)
PPAR

>  <Form> (998)
Free Base

>  <CAS> (998)
1645286-75-4

>  <URL> (998)
http://www.selleckchem.com/products/az6102.html

$$$$
NSC348884.cdx
csChFnd80/08032010512D

 48 55  0  0  0  0  0  0  0  0999 V2000
    6.7406    7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    7.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    7.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    9.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    5.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554    4.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9364    3.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1838    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738    3.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5382    5.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5462    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8985    1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8884    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5261    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2407    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5105   10.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0779   11.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779   11.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2453   10.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779   12.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0779   13.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779   13.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779   12.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779   15.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    9.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    4.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    4.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    9.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   11.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   11.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    9.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   12.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   14.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  6  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 39  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 45 48  1  0  0  0  0
M  END
>  <Mol_ID> (999)
3148

>  <Formula> (999)
C38H40N10

>  <MolWeight> (999)
636.7912

>  <Cat> (999)
S8149

>  <Name> (999)
NSC348884

>  <Synonyms> (999)
N/A

>  <Target> (999)
p53

>  <Form> (999)
Free Base

>  <CAS> (999)
81624-55-7

>  <URL> (999)
http://www.selleckchem.com/products/nsc348884.html

$$$$
Oclacitinib maleate.cdx
csChFnd80/08032010512D

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.7273    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1236    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1236    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3318    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1236    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1236    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3318    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,000)
3149

>  <Formula> (1,000)
C19H27N5O6S

>  <MolWeight> (1,000)
453.51258

>  <Cat> (1,000)
S8195

>  <Name> (1,000)
Oclacitinib maleate

>  <Synonyms> (1,000)
PF-03394197

>  <Target> (1,000)
JAK

>  <Form> (1,000)
Free Base

>  <CAS> (1,000)
1640292-55-2

>  <URL> (1,000)
http://www.selleckchem.com/products/oclacitinib-maleate.html

$$$$
PF-CBP1.cdx
csChFnd80/08032010512D

 37 40  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    3.0710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    5.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    6.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866    6.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    8.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886    8.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    9.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844   10.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150   10.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    9.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5074    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3074    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7074    2.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8074    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5074    5.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 18  2  0  0  0  0
 21 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 21  1  0  0  0  0
 25 31  1  0  0  0  0
 22 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,001)
3152

>  <Formula> (1,001)
C29H37ClN4O3

>  <MolWeight> (1,001)
525.08208

>  <Cat> (1,001)
S8180

>  <Name> (1,001)
PF-CBP1 HCL

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
Epigenetic Reader Domain

>  <Form> (1,001)
Hydrochloride

>  <URL> (1,001)
http://www.selleckchem.com/products/pf-cbp1.html

$$$$
LTX-315.cdx
csChFnd80/08032010512D

105112  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7177    9.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0053   11.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   11.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   10.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    9.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2159   11.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2123   13.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981   13.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874   13.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.2689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    7.2689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2487    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2588    9.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    6.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8860    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5233    7.2689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5233    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    9.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358   10.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482   11.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482   12.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1077    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3551    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3451    3.1505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7095    4.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9336    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0069    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4284    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   12.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4778   11.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2304   11.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2404   10.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8760    9.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6519   11.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5786   13.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3312   13.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1571   13.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2736    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5736    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2736    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3736    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3985    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4985    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1985    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4985    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  6  0  0  0
  2 11  1  1  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 11 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 53 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 10 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 27 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 69  2  0  0  0  0
 70 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 71  1  0  0  0  0
 32 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 37 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 44 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 44  2  0  0  0  0
 86 90  1  0  0  0  0
 90 91  2  0  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
 93 87  1  0  0  0  0
 48 94  1  0  0  0  0
 48 95  1  0  0  0  0
 94 96  2  0  0  0  0
 96 97  1  0  0  0  0
 97 98  2  0  0  0  0
 98 99  1  0  0  0  0
 99100  2  0  0  0  0
100 94  1  0  0  0  0
 95101  2  0  0  0  0
101102  1  0  0  0  0
102103  2  0  0  0  0
103104  1  0  0  0  0
104105  2  0  0  0  0
105 95  1  0  0  0  0
M  END
>  <Mol_ID> (1,002)
3154

>  <Formula> (1,002)
C78H106N18O9

>  <MolWeight> (1,002)
1439.79144

>  <Cat> (1,002)
S8199

>  <Name> (1,002)
LTX-315

>  <Synonyms> (1,002)
Oncopore

>  <Target> (1,002)
Others

>  <Form> (1,002)
Free Base

>  <CAS> (1,002)
1345407-05-7

>  <URL> (1,002)
http://www.selleckchem.com/products/ltx-315.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.1395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6266    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,003)
3155

>  <Formula> (1,003)
C22H28N4O2

>  <MolWeight> (1,003)
380.48332

>  <Cat> (1,003)
S8111

>  <Name> (1,003)
GSK591 (EPZ015866,GSK3203591)

>  <Synonyms> (1,003)
EPZ015866, GSK3203591

>  <Target> (1,003)
Histone Methyltransferase

>  <Form> (1,003)
Free Base

>  <CAS> (1,003)
1616391-87-7

>  <URL> (1,003)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
Halofuginone.cdx
csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
>  <Mol_ID> (1,004)
3158

>  <Formula> (1,004)
C16H17BrClN3O3

>  <MolWeight> (1,004)
414.68148

>  <Cat> (1,004)
S8144

>  <Name> (1,004)
Halofuginone

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
Others

>  <Form> (1,004)
Free Base

>  <CAS> (1,004)
55837-20-2

>  <URL> (1,004)
http://www.selleckchem.com/products/halofuginone.html

$$$$
HLCL-61.cdx
csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.1575    4.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    7.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    6.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    5.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    4.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    7.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    6.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    4.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289    6.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    5.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    3.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    2.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7979    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8858    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2822    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9762    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1858    3.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8883    4.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    8.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    9.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,005)
3160

>  <Formula> (1,005)
C23H25ClN2O

>  <MolWeight> (1,005)
380.9104

>  <Cat> (1,005)
S8209

>  <Name> (1,005)
HLCL-61 hydrochloride

>  <Synonyms> (1,005)
HLCL61

>  <Target> (1,005)
Histone Methyltransferase

>  <Form> (1,005)
Hydrochloride

>  <CAS> (1,005)
1158279-20-9

>  <URL> (1,005)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    5.8674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    5.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    4.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    4.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    5.7876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2941    6.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2941    4.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,006)
3161

>  <Formula> (1,006)
C22H22F3N3O3S2

>  <MolWeight> (1,006)
497.5535896

>  <Cat> (1,006)
S7835

>  <Name> (1,006)
I-BRD9 (GSK602)

>  <Synonyms> (1,006)
GSK602

>  <Target> (1,006)
Epigenetic Reader Domain

>  <Form> (1,006)
Free Base

>  <CAS> (1,006)
1714146-59-4

>  <URL> (1,006)
http://www.selleckchem.com/products/i-brd9-gsk602.html

$$$$
PIK-III.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,007)
3162

>  <Formula> (1,007)
C17H17N7

>  <MolWeight> (1,007)
319.36378

>  <Cat> (1,007)
S7683

>  <Name> (1,007)
PIK-III

>  <Synonyms> (1,007)
VPS34-IN2

>  <Target> (1,007)
Autophagy

>  <Form> (1,007)
Free Base

>  <CAS> (1,007)
1383716-40-2

>  <URL> (1,007)
http://www.selleckchem.com/products/pik-iii.html

$$$$
SMER28.cdx
csChFnd80/08032010512D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,008)
3163

>  <Formula> (1,008)
C11H10BrN3

>  <MolWeight> (1,008)
264.1212

>  <Cat> (1,008)
S8240

>  <Name> (1,008)
SMER28

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
Autophagy

>  <Form> (1,008)
Free Base

>  <CAS> (1,008)
307538-42-7

>  <URL> (1,008)
http://www.selleckchem.com/products/smer28.html

$$$$
CB1954.cdx
csChFnd80/08032010512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3373    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 14  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,009)
3168

>  <Formula> (1,009)
C9H8N4O5

>  <MolWeight> (1,009)
252.18362

>  <Cat> (1,009)
S7829

>  <Name> (1,009)
CB1954

>  <Synonyms> (1,009)
Tretazicar

>  <Target> (1,009)
Others

>  <Form> (1,009)
Free Base

>  <CAS> (1,009)
21919-05-1

>  <URL> (1,009)
http://www.selleckchem.com/products/cb1954.html

$$$$
BMS-582949.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.7544    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    5.2249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    5.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6414    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23  2  1  0  0  0  0
  1  2  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,010)
3169

>  <Formula> (1,010)
C22H26N6O2

>  <MolWeight> (1,010)
406.48084

>  <Cat> (1,010)
S8124

>  <Name> (1,010)
BMS-582949

>  <Synonyms> (1,010)
PS540446

>  <Target> (1,010)
p38 MAPK

>  <Form> (1,010)
Free Base

>  <CAS> (1,010)
623152-17-0

>  <URL> (1,010)
http://www.selleckchem.com/products/bms-582949.html

$$$$
ETC-1002.cdx
csChFnd80/08032010512D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,011)
3172

>  <Formula> (1,011)
C19H36O5

>  <MolWeight> (1,011)
344.48614

>  <Cat> (1,011)
S7953

>  <Name> (1,011)
ETC-1002

>  <Synonyms> (1,011)
Bempedoic acid|ESP-55016

>  <Target> (1,011)
AMPK

>  <Form> (1,011)
Free Base

>  <CAS> (1,011)
738606-46-7

>  <URL> (1,011)
http://www.selleckchem.com/products/etc-1002.html

$$$$
Pluripotin (SC1).cdx
csChFnd80/08032010512D

 40 44  0  0  0  0  0  0  0  0999 V2000
    4.6406    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4023    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6147    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4023    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6147    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 12 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 12  1  0  0  0  0
 36 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,012)
3173

>  <Formula> (1,012)
C27H25F3N8O2

>  <MolWeight> (1,012)
550.5350096

>  <Cat> (1,012)
S7752

>  <Name> (1,012)
Pluripotin (SC1)

>  <Synonyms> (1,012)
N/A

>  <Target> (1,012)
ERK

>  <Form> (1,012)
Free Base

>  <CAS> (1,012)
839707-37-8

>  <URL> (1,012)
http://www.selleckchem.com/products/pluripotin-sc1.html

$$$$
PRI-724.cdx
csChFnd80/08032010512D

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909   11.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 13  1  0  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 19 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,013)
3176

>  <Formula> (1,013)
C33H32N4O4

>  <MolWeight> (1,013)
548.63158

>  <Cat> (1,013)
S8262

>  <Name> (1,013)
PRI-724

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
Wnt/beta-catenin

>  <Form> (1,013)
Free Base

>  <CAS> (1,013)
847591-62-2

>  <URL> (1,013)
http://www.selleckchem.com/products/pri-724.html

$$$$
PLX7904.cdx
csChFnd80/08032010512D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.6124    5.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    5.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.9380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.0380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0061    1.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0061    3.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4387    4.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    5.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8081    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7449    4.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1143    4.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5469    5.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    6.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2407    6.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3123    2.8213    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3040    7.5651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0511    3.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4205    3.6945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0582    5.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7728    4.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7828    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7929    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1351    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,014)
3180

>  <Formula> (1,014)
C24H22F2N6O3S

>  <MolWeight> (1,014)
512.5316864

>  <Cat> (1,014)
S7964

>  <Name> (1,014)
PLX7904

>  <Synonyms> (1,014)
PB04

>  <Target> (1,014)
Raf

>  <Form> (1,014)
Free Base

>  <CAS> (1,014)
1393465-84-3

>  <URL> (1,014)
http://www.selleckchem.com/products/plx7904.html

$$$$
SCR7.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,015)
3183

>  <Formula> (1,015)
C18H12N4OS

>  <MolWeight> (1,015)
332.37908

>  <Cat> (1,015)
S7742

>  <Name> (1,015)
SCR7

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
DNA/RNA Synthesis

>  <Form> (1,015)
Free Base

>  <CAS> (1,015)
14892-97-8

>  <URL> (1,015)
http://www.selleckchem.com/products/scr7.html

$$$$
MRT68921.cdx
csChFnd80/08032010512D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6891    3.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    5.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6991    5.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5986    7.6816    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 15  1  0  0  0  0
 14 28  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
A   35
xHCl
M  END
>  <Mol_ID> (1,016)
3184

>  <Formula> (1,016)
C26H36N6O2R

>  <MolWeight> (1,016)
464.60304

>  <Cat> (1,016)
S7948

>  <Name> (1,016)
MRT67307 HCl

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
I¦ÊB/IKK

>  <Form> (1,016)
hydrochloride

>  <CAS> (1,016)
1190378-57-4 (free-base)

>  <URL> (1,016)
http://www.selleckchem.com/products/mrt67307.html

$$$$
MRT67307.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7513    5.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1136    6.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7613    7.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7406    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 20  1  0  0  0  0
A   33
XHCl
M  END
>  <Mol_ID> (1,017)
3185

>  <Formula> (1,017)
C25H34N6OR

>  <MolWeight> (1,017)
434.57706

>  <Cat> (1,017)
S7949

>  <Name> (1,017)
MRT68921 HCl

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
Autophagy

>  <Form> (1,017)
hydrochloride

>  <CAS> (1,017)
1190379-70-4 (free base)

>  <URL> (1,017)
http://www.selleckchem.com/products/mrt68921.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/08032010512D

 30 31  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,018)
3190

>  <Formula> (1,018)
C20H22N2O7S

>  <MolWeight> (1,018)
434.46288

>  <Cat> (1,018)
S8136

>  <Name> (1,018)
Sivelestat (ONO-5046)

>  <Synonyms> (1,018)
ONO5046, LY544349, EI546

>  <Target> (1,018)
Serine Protease

>  <Form> (1,018)
Free Base

>  <CAS> (1,018)
127373-66-4

>  <URL> (1,018)
http://www.selleckchem.com/products/sivelestat-ono-5046.html

$$$$
BI-7273.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,019)
3196

>  <Formula> (1,019)
C20H23N3O3

>  <MolWeight> (1,019)
353.41492

>  <Cat> (1,019)
S8179

>  <Name> (1,019)
BI-7273

>  <Synonyms> (1,019)
N/A

>  <Target> (1,019)
Epigenetic Reader Domain

>  <Form> (1,019)
Free Base

>  <CAS> (1,019)
1883429-21-7

>  <URL> (1,019)
http://www.selleckchem.com/products/bi-7273.html

$$$$
MI-136.cdx
csChFnd80/08032010512D

 33 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   14.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   15.1364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   12.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   13.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   14.8690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.9364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   13.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792   14.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792   14.9488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   16.1613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792   16.1613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    2.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4432    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (1,020)
3197

>  <Formula> (1,020)
C23H21F3N6S

>  <MolWeight> (1,020)
470.5132496

>  <Cat> (1,020)
S7815

>  <Name> (1,020)
MI-136

>  <Synonyms> (1,020)
N/A

>  <Target> (1,020)
Androgen Receptor

>  <Form> (1,020)
Free Base

>  <CAS> (1,020)
1628316-74-4

>  <URL> (1,020)
http://www.selleckchem.com/products/mi-136.html

$$$$
A-366.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.2779    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0343    1.9508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8572    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0343    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2817    4.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6461    6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3987    5.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2572    3.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20  5  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,021)
3199

>  <Formula> (1,021)
C19H27N3O2

>  <MolWeight> (1,021)
329.43658

>  <Cat> (1,021)
S7572

>  <Name> (1,021)
A-366

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
Histone Methyltransferase

>  <Form> (1,021)
Free Base

>  <CAS> (1,021)
1527503-11-2

>  <URL> (1,021)
http://www.selleckchem.com/products/a-366.html

$$$$
GSK2292767.cdx
csChFnd80/08032010512D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0342    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6229    7.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    7.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    9.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492   11.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2492   11.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9492   12.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2492   13.5392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492   13.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1492   12.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3492   12.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492   14.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    5.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    6.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 16  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  1  0  0  0
 29 32  1  1  0  0  0
  8 33  1  0  0  0  0
  8 34  2  0  0  0  0
  8 35  2  0  0  0  0
  9 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,022)
3205

>  <Formula> (1,022)
C24H28N6O5S

>  <MolWeight> (1,022)
512.58132

>  <Cat> (1,022)
S7938

>  <Name> (1,022)
GSK2292767

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
PI3K

>  <Form> (1,022)
Free Base

>  <CAS> (1,022)
1254036-66-2

>  <URL> (1,022)
http://www.selleckchem.com/products/gsk2292767.html

$$$$
NQDI-1.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  6 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  2  0  0  0  0
  3 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,023)
3213

>  <Formula> (1,023)
C19H13NO4

>  <MolWeight> (1,023)
319.31082

>  <Cat> (1,023)
S8289

>  <Name> (1,023)
NQDI-1

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
Caspase

>  <Form> (1,023)
Free Base

>  <CAS> (1,023)
175026-96-7

>  <URL> (1,023)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
Tubercidin.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    4.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    4.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375    5.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    8.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0137    1.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1190    2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    1.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,024)
3215

>  <Formula> (1,024)
C11H14N4O4

>  <MolWeight> (1,024)
266.25326

>  <Cat> (1,024)
S8095

>  <Name> (1,024)
Tubercidin

>  <Synonyms> (1,024)
7-deaza-adenosine

>  <Target> (1,024)
DNA/RNA Synthesis

>  <Form> (1,024)
Free Base

>  <CAS> (1,024)
69-33-0

>  <URL> (1,024)
http://www.selleckchem.com/products/tubercidin.html

$$$$
S4606 Glutathione.cdx
csChFnd80/08032010512D

 20 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,025)
3223

>  <Formula> (1,025)
C10H17N3O6S

>  <MolWeight> (1,025)
307.32348

>  <Cat> (1,025)
S4606

>  <Name> (1,025)
Glutathione

>  <Synonyms> (1,025)
Isethion, Glutathion, Tathion

>  <Target> (1,025)
Others

>  <Form> (1,025)
Free Base

>  <CAS> (1,025)
70-18-8

>  <URL> (1,025)
http://www.selleckchem.com/products/glutathione.html

$$$$
IMR-1.cdx
csChFnd80/08032010512D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   10.6306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655   11.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655   12.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961   12.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557   13.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578   11.5246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,026)
3224

>  <Formula> (1,026)
C15H15NO5S2

>  <MolWeight> (1,026)
353.4133

>  <Cat> (1,026)
S8280

>  <Name> (1,026)
IMR-1

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
Gamma-secretase

>  <Form> (1,026)
Free Base

>  <CAS> (1,026)
310456-65-6

>  <URL> (1,026)
http://www.selleckchem.com/products/imr-1.html

$$$$
IQ-1.cdx
csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,027)
3225

>  <Formula> (1,027)
C21H22N4O2

>  <MolWeight> (1,027)
362.42498

>  <Cat> (1,027)
S8248

>  <Name> (1,027)
IQ-1

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
Wnt/beta-catenin

>  <Form> (1,027)
Free Base

>  <CAS> (1,027)
331001-62-8

>  <URL> (1,027)
http://www.selleckchem.com/products/iq-1.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    6.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579    2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6905    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 18  2  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,028)
3229

>  <Formula> (1,028)
C22H30N6O4S

>  <MolWeight> (1,028)
474.5764

>  <Cat> (1,028)
S4684

>  <Name> (1,028)
Sildenafil

>  <Synonyms> (1,028)
Revatio, UK-92480, Viagra

>  <Target> (1,028)
PDE

>  <Form> (1,028)
Free Base

>  <CAS> (1,028)
139755-83-2

>  <URL> (1,028)
http://www.selleckchem.com/products/sildenafil.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/08032010512D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,029)
3234

>  <Formula> (1,029)
C29H50O2

>  <MolWeight> (1,029)
430.7061

>  <Cat> (1,029)
S4686

>  <Name> (1,029)
Vitamin E

>  <Synonyms> (1,029)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,029)
COX,VEGFR

>  <Form> (1,029)
Free Base

>  <CAS> (1,029)
21590

>  <URL> (1,029)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/08032010512D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,030)
3237

>  <Formula> (1,030)
C26H27F4N3O7

>  <MolWeight> (1,030)
569.5020928

>  <Cat> (1,030)
S7775

>  <Name> (1,030)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (1,030)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (1,030)
Caspase

>  <Form> (1,030)
Free Base

>  <CAS> (1,030)
254750-02-2

>  <URL> (1,030)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,031)
3239

>  <Formula> (1,031)
C15H10O4

>  <MolWeight> (1,031)
254.2375

>  <Cat> (1,031)
S8319

>  <Name> (1,031)
7,8-Dihydroxyflavone

>  <Synonyms> (1,031)
7,8-DHF

>  <Target> (1,031)
Trk receptor

>  <Form> (1,031)
Free Base

>  <CAS> (1,031)
38183-03-8

>  <URL> (1,031)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/08032010512D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   10.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    7.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    5.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859    1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,032)
3240

>  <Formula> (1,032)
C26H28N4O4S

>  <MolWeight> (1,032)
492.58992

>  <Cat> (1,032)
S7625

>  <Name> (1,032)
MK-4827(Niraparib) tosylate

>  <Synonyms> (1,032)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (1,032)
PARP

>  <Form> (1,032)
4-?methylbenzen

>  <CAS> (1,032)
1038915-73-9

>  <URL> (1,032)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    3.9944    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    0.7493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,033)
3242

>  <Formula> (1,033)
C13H7Cl2N3O

>  <MolWeight> (1,033)
292.12018

>  <Cat> (1,033)
S8323

>  <Name> (1,033)
ITSA-1 (ITSA1)

>  <Synonyms> (1,033)
N/A

>  <Target> (1,033)
HDAC

>  <Form> (1,033)
Free Base

>  <CAS> (1,033)
200626-61-5

>  <URL> (1,033)
http://www.selleckchem.com/products/itsa-1-itsa1.html

$$$$
LY3023414.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3217    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    5.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0538    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    6.5413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5496    7.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8558    6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    7.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,034)
3244

>  <Formula> (1,034)
C23H26N4O3

>  <MolWeight> (1,034)
406.47754

>  <Cat> (1,034)
S8322

>  <Name> (1,034)
LY3023414

>  <Synonyms> (1,034)
GTPL8918

>  <Target> (1,034)
Akt

>  <Form> (1,034)
Free Base

>  <CAS> (1,034)
1386874-06-1

>  <URL> (1,034)
http://www.selleckchem.com/products/ly3023414.html

$$$$
S4706 Eugenol.cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0462    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    4.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,035)
3248

>  <Formula> (1,035)
C10H12O2

>  <MolWeight> (1,035)
164.20108

>  <Cat> (1,035)
S4706

>  <Name> (1,035)
Eugenol

>  <Synonyms> (1,035)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (1,035)
Others

>  <Form> (1,035)
Free Base

>  <CAS> (1,035)
97-53-0

>  <URL> (1,035)
http://www.selleckchem.com/products/eugenol.html

$$$$
Epoxomicin.cdx
csChFnd80/08032010512D

 39 39  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4028    3.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7899    0.8180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5211    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1608    2.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0607    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5818    5.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7524    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9494    0.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2691    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1471    1.3947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4159    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5094    2.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4817    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.8127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.2127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 16 13  1  1  0  0  0
  9 13  1  0  0  0  0
 11 19  1  0  0  0  0
  9  2  1  1  0  0  0
 22 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  6  0  0  0
 20 27  2  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  6  0  0  0
 28 35  2  0  0  0  0
 21 28  1  0  0  0  0
 29 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 29 37  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,036)
3251

>  <Formula> (1,036)
C28H50N4O7

>  <MolWeight> (1,036)
554.7192

>  <Cat> (1,036)
S7038

>  <Name> (1,036)
Epoxomicin (BU-4061T)

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
Proteasome

>  <Form> (1,036)
Free Base

>  <CAS> (1,036)
134381-21-8

>  <URL> (1,036)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$

csChFnd80/08032010512D

  1  0  0  0  0  0  0  0  0  0999 V2000
   37.5250  -34.7750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,037)
3252

>  <Formula> (1,037)
R

>  <Cat> (1,037)
S7377

>  <Name> (1,037)
Aprotinin

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Serine Protease

>  <CAS> (1,037)
9087-70-1

>  <URL> (1,037)
http://www.selleckchem.com/products/aprotinin.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/08032010512D

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.1990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.9990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.9990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    7.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5623    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    2.0927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    0.6951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7705    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5623    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  2  0  0  0  0
 18 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,038)
3253

>  <Formula> (1,038)
C19H18F5N5O5S

>  <MolWeight> (1,038)
523.433736

>  <Cat> (1,038)
S8173

>  <Name> (1,038)
Verubecestat (MK-8931) Trifluoroacetat

>  <Synonyms> (1,038)
MK-8931

>  <Target> (1,038)
BACE

>  <Form> (1,038)
Trifluoroacetat

>  <CAS> (1,038)
1286770-55-5(free base)

>  <URL> (1,038)
http://www.selleckchem.com/products/verubecestat-mk-8931.html

$$$$
Saccharin 1-methylimidazole (SMI).cdx
csChFnd80/08032010512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.8092    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7940    2.5551    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    6.7940    1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1254    0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9483    1.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1254    2.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613    3.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,039)
3254

>  <Formula> (1,039)
C11H11N3O3S

>  <MolWeight> (1,039)
265.28834

>  <Cat> (1,039)
S8326

>  <Name> (1,039)
Saccharin 1-methylimidazole (SMI)

>  <Synonyms> (1,039)
N/A

>  <Target> (1,039)
DNA/RNA Synthesis

>  <Form> (1,039)
Free Base

>  <CAS> (1,039)
482333-74-4

>  <URL> (1,039)
http://www.selleckchem.com/products/saccharin-1-methylimidazole-smi.html

$$$$
PRIMA-1.cdx
csChFnd80/08032010512D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,040)
3255

>  <Formula> (1,040)
C9H15NO3

>  <MolWeight> (1,040)
185.2203

>  <Cat> (1,040)
S7723

>  <Name> (1,040)
PRIMA-1

>  <Synonyms> (1,040)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (1,040)
p53

>  <Form> (1,040)
Free Base

>  <CAS> (1,040)
5608-24-2

>  <URL> (1,040)
http://www.selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/08032010512D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.1134    7.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    7.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057    9.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628   10.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    9.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    9.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    9.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    6.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    6.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    5.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    4.7206    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.4330    5.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164    5.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    4.7709    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.4353    5.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9795    6.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    7.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    5.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7863    5.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7112    6.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2747    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9072    8.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    3.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    3.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444    3.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    1.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140    1.7545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5841    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3439    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7152    0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0776    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5852    2.5053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 17  1  0  0  0  0
 12 26  1  0  0  0  0
 15 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,041)
3257

>  <Formula> (1,041)
C28H29ClN4O3

>  <MolWeight> (1,041)
505.00786

>  <Cat> (1,041)
S7663

>  <Name> (1,041)
LY333531 HCl

>  <Synonyms> (1,041)
Ruboxistaurin

>  <Target> (1,041)
PKC

>  <Form> (1,041)
hydrochloride

>  <CAS> (1,041)
169939-93-9

>  <URL> (1,041)
http://www.selleckchem.com/products/ly333531.html

$$$$
Melphalan.cdx
csChFnd80/08032010512D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,042)
3260

>  <Formula> (1,042)
C13H18Cl2N2O2

>  <MolWeight> (1,042)
305.20022

>  <Cat> (1,042)
S8266

>  <Name> (1,042)
Melphalan

>  <Synonyms> (1,042)
Alkeran, Sarcolysin, L-PAM

>  <Target> (1,042)
Others

>  <Form> (1,042)
Free Base

>  <CAS> (1,042)
148-82-3

>  <URL> (1,042)
http://www.selleckchem.com/products/melphalan.html

$$$$
SIS3.cdx
csChFnd80/08032010512D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890    6.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4890    6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    7.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890    7.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890    7.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8890    6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5890    7.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8890    8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4890    8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5890    9.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9890    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9890    7.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6890    8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2377    3.0644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 13 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,043)
3261

>  <Formula> (1,043)
C28H28ClN3O3

>  <MolWeight> (1,043)
489.99322

>  <Cat> (1,043)
S7959

>  <Name> (1,043)
SIS3 HCl

>  <Synonyms> (1,043)
N/A

>  <Target> (1,043)
TGF-beta/Smad

>  <Form> (1,043)
hydrochloride

>  <CAS> (1,043)
521984-48-5

>  <URL> (1,043)
http://www.selleckchem.com/products/sis3.html

$$$$
MK-4101.cdx
csChFnd80/08032010512D

 35 40  0  0  0  0  0  0  0  0999 V2000
   11.0386    5.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700    4.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1929    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700    6.9511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0386    6.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5881    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8012    3.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9099    4.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2881    4.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6881    4.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3881    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6881    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2881    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5905    8.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7987    8.9367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3823    7.5416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8929    9.4474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983    4.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6446    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9236    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0562    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2514    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  6  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  8  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 30  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,044)
3262

>  <Formula> (1,044)
C24H24F5N5O

>  <MolWeight> (1,044)
493.472276

>  <Cat> (1,044)
S8200

>  <Name> (1,044)
MK-4101

>  <Synonyms> (1,044)
N/A

>  <Target> (1,044)
Hedgehog/Smoothened

>  <Form> (1,044)
Free Base

>  <CAS> (1,044)
935273-79-3

>  <URL> (1,044)
http://www.selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
csChFnd80/08032010512D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.4584    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    3.5000    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4440    5.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   12.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 14 21  2  0  0  0  0
 17 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,045)
3263

>  <Formula> (1,045)
C12H15N2O11V

>  <MolWeight> (1,045)
414.1958

>  <Cat> (1,045)
S8174

>  <Name> (1,045)
VO-Ohpic trihydrate

>  <Synonyms> (1,045)
N/A

>  <Target> (1,045)
Others

>  <Form> (1,045)
trihydrate

>  <CAS> (1,045)
476310-60-8

>  <URL> (1,045)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/08032010512D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,046)
3266

>  <Formula> (1,046)
C8H12O4

>  <MolWeight> (1,046)
172.17848

>  <Cat> (1,046)
S4712

>  <Name> (1,046)
Diethylmaleate

>  <Target> (1,046)
Others

>  <Form> (1,046)
Free Base

>  <CAS> (1,046)
141-05-9

>  <URL> (1,046)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
BI-9564.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,047)
3267

>  <Formula> (1,047)
C20H23N3O3

>  <MolWeight> (1,047)
353.41492

>  <Cat> (1,047)
S8113

>  <Name> (1,047)
BI-9564

>  <Synonyms> (1,047)
N/A

>  <Target> (1,047)
Epigenetic Reader Domain

>  <Form> (1,047)
Free Base

>  <CAS> (1,047)
1883429-22-8

>  <URL> (1,047)
http://www.selleckchem.com/products/bi-9564.html

$$$$
Shikonin.cdx
csChFnd80/08032010512D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 10  9  1  0  0  0  0
  8  7  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (1,048)
3270

>  <Formula> (1,048)
C16H16O5

>  <MolWeight> (1,048)
288.29524

>  <Cat> (1,048)
S8279

>  <Name> (1,048)
Shikonin

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
Others

>  <Form> (1,048)
Free Base

>  <CAS> (1,048)
517-89-5

>  <URL> (1,048)
http://www.selleckchem.com/products/shikonin.html

$$$$
KYA1797K.cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.5201    6.3914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7675    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5485    8.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1657    8.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5301    7.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5384    9.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8807   10.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2330    9.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2229   10.6549    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
   14.5183   11.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5301    9.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0149    6.3914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    5.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  2  0  0  0  0
  2 13  2  0  0  0  0
  5 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
  9 10  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,049)
3272

>  <Formula> (1,049)
C17H11KN2O6S2

>  <MolWeight> (1,049)
442.50734

>  <Cat> (1,049)
S8327

>  <Name> (1,049)
KYA1797K

>  <Synonyms> (1,049)
N/A

>  <Target> (1,049)
Wnt/beta-catenin

>  <Form> (1,049)
potassium salt

>  <CAS> (1,049)
1956356-56-1

>  <URL> (1,049)
http://www.selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/08032010512D

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.5287    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411    0.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9536    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9536    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411    2.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3163    2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1699    4.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8005    4.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1005    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373    2.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2103    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192    6.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853    4.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    4.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    2.8506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    3.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1660    0.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1660    2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4450    2.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3818    3.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6818    4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3123    4.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2512    5.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6435    5.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4283    6.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6135    7.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,050)
3273

>  <Formula> (1,050)
C22H31N9O3

>  <MolWeight> (1,050)
469.54004

>  <Cat> (1,050)
S7966

>  <Name> (1,050)
AZD8835

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
PI3K

>  <Form> (1,050)
Free Base

>  <CAS> (1,050)
1620576-64-8

>  <URL> (1,050)
http://www.selleckchem.com/products/azd8835.html

$$$$
WNK463.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   12.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   14.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   14.1088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   12.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   16.5203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   15.0950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582   16.3740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    0.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676    3.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395    2.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799    1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  8  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,051)
3277

>  <Formula> (1,051)
C21H24F3N7O2

>  <MolWeight> (1,051)
463.4561696

>  <Cat> (1,051)
S8358

>  <Name> (1,051)
WNK463

>  <Synonyms> (1,051)
N/A

>  <Target> (1,051)
Others

>  <Form> (1,051)
Free Base

>  <CAS> (1,051)
2012607-27-9

>  <URL> (1,051)
http://www.selleckchem.com/products/wnk463.html

$$$$
CeMMEC13.cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
  9 24  2  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,052)
3279

>  <Formula> (1,052)
C19H16N2O4

>  <MolWeight> (1,052)
336.34134

>  <Cat> (1,052)
S8329

>  <Name> (1,052)
CeMMEC13

>  <Synonyms> (1,052)
N/A

>  <Target> (1,052)
Others

>  <Form> (1,052)
Free Base

>  <CAS> (1,052)
1790895-25-8

>  <URL> (1,052)
http://www.selleckchem.com/products/cemmec13.html

$$$$
RHPS4.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349    4.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5473    5.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7597    4.5150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4597    5.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0597    3.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9722    3.8150    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 10  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  1 22  1  0  0  0  0
 19 23  1  0  0  0  0
  7 24  1  0  0  0  0
 17 25  1  0  0  0  0
 12 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,053)
3280

>  <Formula> (1,053)
C23H20F2N2O4S

>  <MolWeight> (1,053)
458.4777064

>  <Cat> (1,053)
S8118

>  <Name> (1,053)
RHPS 4 methosulfate

>  <Synonyms> (1,053)
NSC714187

>  <Target> (1,053)
Telomerase

>  <Form> (1,053)
methyl sulfate

>  <CAS> (1,053)
390362-78-4

>  <URL> (1,053)
http://www.selleckchem.com/products/rhps4-nsc714187.html

$$$$
BMS-911543.cdx
csChFnd80/08032010512D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.8547    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2795    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2795    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    1.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    5.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    5.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    6.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3199    4.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7505    5.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    5.5190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4246    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6960    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9750    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9117    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2117    3.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8423    3.4419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2992    2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7792    5.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23  6  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,054)
3285

>  <Formula> (1,054)
C23H28N8O

>  <MolWeight> (1,054)
432.52142

>  <Cat> (1,054)
S7144

>  <Name> (1,054)
BMS-911543

>  <Synonyms> (1,054)
N/A

>  <Target> (1,054)
JAK

>  <Form> (1,054)
Free Base

>  <CAS> (1,054)
1271022-90-2

>  <URL> (1,054)
http://www.selleckchem.com/products/bms-911543.html

$$$$
LLY507.cdx
csChFnd80/08032010512D

 43 48  0  0  0  0  0  0  0  0999 V2000
    4.7699    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    6.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    8.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    9.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   10.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   11.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   13.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   13.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    8.1870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    3.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    4.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570    3.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5570    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9570    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3896    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8938    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2632    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6958    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7590    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  8 19  3  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 34  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 38  1  0  0  0  0
 36 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,055)
3286

>  <Formula> (1,055)
C36H42N6O

>  <MolWeight> (1,055)
574.75828

>  <Cat> (1,055)
S7575

>  <Name> (1,055)
LLY-507

>  <Synonyms> (1,055)
N/A

>  <Target> (1,055)
Histone Methyltransferase

>  <Form> (1,055)
Free Base

>  <CAS> (1,055)
1793053-37-8

>  <URL> (1,055)
http://www.selleckchem.com/products/lly-507.html

$$$$
Deguelin.cdx
csChFnd80/08032010512D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  1  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 25  2  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,056)
3287

>  <Formula> (1,056)
C23H22O6

>  <MolWeight> (1,056)
394.41718

>  <Cat> (1,056)
S8132

>  <Name> (1,056)
Deguelin

>  <Synonyms> (1,056)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (1,056)
Akt

>  <Form> (1,056)
Free Base

>  <CAS> (1,056)
522-17-8

>  <URL> (1,056)
http://www.selleckchem.com/products/deguelin.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/08032010512D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2373    7.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    6.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    6.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9670    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    7.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    9.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    4.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    2.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9916    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4215    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0356    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9835    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   11.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,057)
3292

>  <Formula> (1,057)
C26H40O5

>  <MolWeight> (1,057)
432.5928

>  <Cat> (1,057)
S4709

>  <Name> (1,057)
Latanoprost

>  <Synonyms> (1,057)
Xalatan, PhXA41, PHXA-41

>  <Target> (1,057)
GPR

>  <Form> (1,057)
Free Base

>  <CAS> (1,057)
130209-82-4

>  <URL> (1,057)
http://www.selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,058)
3293

>  <Formula> (1,058)
C15H14O6

>  <MolWeight> (1,058)
290.26806

>  <Cat> (1,058)
S3974

>  <Name> (1,058)
(+)-Catechin hydrate

>  <Synonyms> (1,058)
N/A

>  <Target> (1,058)
Others

>  <Form> (1,058)
hydrate 

>  <CAS> (1,058)
225937-10-0

>  <URL> (1,058)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0028    5.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6334    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    1.2138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 21 25  1  6  0  0  0
 20 26  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,059)
3294

>  <Formula> (1,059)
C18H20ClN5O4S

>  <MolWeight> (1,059)
437.9005

>  <Cat> (1,059)
S7518

>  <Name> (1,059)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (1,059)
N/A

>  <Target> (1,059)
Topoisomerase

>  <Form> (1,059)
hydrochloride

>  <CAS> (1,059)
175519-16-1

>  <URL> (1,059)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
CPI-637.cdx
csChFnd80/08032010512D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.0956    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    6.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    8.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    3.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    3.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4610    5.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8736    6.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0850    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    7.7715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7367    6.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1774    9.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580    6.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  6  0  0  0
 19 24  2  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 10  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,060)
3297

>  <Formula> (1,060)
C22H22N6O

>  <MolWeight> (1,060)
386.44968

>  <Cat> (1,060)
S8190

>  <Name> (1,060)
CPI-637

>  <Synonyms> (1,060)
N/A

>  <Target> (1,060)
Epigenetic Reader Domain

>  <Form> (1,060)
Free Base

>  <CAS> (1,060)
1884712-47-3

>  <URL> (1,060)
http://www.selleckchem.com/products/cpi-637.html

$$$$
Pamapimod.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,061)
3299

>  <Formula> (1,061)
C19H20F2N4O4

>  <MolWeight> (1,061)
406.3833064

>  <Cat> (1,061)
S8125

>  <Name> (1,061)
Pamapimod (R-1503, Ro4402257)

>  <Synonyms> (1,061)
N/A

>  <Target> (1,061)
p38 MAPK

>  <Form> (1,061)
Free Base

>  <CAS> (1,061)
449811-01-2

>  <URL> (1,061)
http://www.selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/08032010512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
  5 14  1  1  0  0  0
  3 15  1  1  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
M  END
>  <Mol_ID> (1,062)
3300

>  <Formula> (1,062)
C15H20O2

>  <MolWeight> (1,062)
232.3181

>  <Cat> (1,062)
S8318

>  <Name> (1,062)
Alantolactone

>  <Synonyms> (1,062)
helenin, helenine, Eupatal

>  <Target> (1,062)
Others

>  <Form> (1,062)
Free Base

>  <CAS> (1,062)
546-43-0

>  <URL> (1,062)
http://www.selleckchem.com/products/alantolactone.html

$$$$
SKL2001.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    3.6152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    4.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8414    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1203    1.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2530    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319    1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6646    0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9435    1.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1560    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1964    1.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6269    2.9706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2346    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,063)
3302

>  <Formula> (1,063)
C14H14N4O3

>  <MolWeight> (1,063)
286.28596

>  <Cat> (1,063)
S8320

>  <Name> (1,063)
SKL2001

>  <Synonyms> (1,063)
N/A

>  <Target> (1,063)
Wnt/beta-catenin

>  <Form> (1,063)
Free Base

>  <CAS> (1,063)
909089-13-0

>  <URL> (1,063)
http://www.selleckchem.com/products/skl2001.html

$$$$
OICR-9429.cdx
csChFnd80/08032010512D

 40 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   16.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26  9  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 34 35  1  0  0  0  0
 32 31  1  0  0  0  0
 32 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,064)
3304

>  <Formula> (1,064)
C29H32F3N5O3

>  <MolWeight> (1,064)
555.5912896

>  <Cat> (1,064)
S7833

>  <Name> (1,064)
OICR-9429

>  <Synonyms> (1,064)
N/A

>  <Target> (1,064)
Histone Methyltransferase

>  <Form> (1,064)
Free Base

>  <CAS> (1,064)
1801787-56-3

>  <URL> (1,064)
http://www.selleckchem.com/products/oicr-9429.html

$$$$
CPI-1205.cdx
csChFnd80/08032010512D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5492    5.1499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7292    6.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    5.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7596    4.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1519    4.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7214    5.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8985    6.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5061    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1089    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9289    4.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7490    3.4769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8002    3.7855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0576    5.4256    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 12 35  2  0  0  0  0
  3 36  2  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,065)
3308

>  <Formula> (1,065)
C27H33F3N4O3

>  <MolWeight> (1,065)
518.5711296

>  <Cat> (1,065)
S8353

>  <Name> (1,065)
CPI-1205

>  <Synonyms> (1,065)
CPI 1205, CPI1205

>  <Target> (1,065)
Histone Methyltransferase

>  <Form> (1,065)
Free Base

>  <CAS> (1,065)
1621862-70-1

>  <URL> (1,065)
http://www.selleckchem.com/products/cpi-1205.html

$$$$
GSK269962.cdx
csChFnd80/08032010512D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   15.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   15.7293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   15.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   15.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   17.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   17.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   17.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.9620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    0.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6519    2.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    3.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    4.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6519    4.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193    6.2934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 37  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,066)
3312

>  <Formula> (1,066)
C29H31ClN8O5

>  <MolWeight> (1,066)
607.06004

>  <Cat> (1,066)
S7687

>  <Name> (1,066)
GSK269962 HCl

>  <Synonyms> (1,066)
GSK 269962, GSK-269962, GSK269962A, GSK 269962A, GSK-269962A, GSK269962B

>  <Target> (1,066)
ROCK

>  <Form> (1,066)
hydrochloride

>  <CAS> (1,066)
850664-21-0(free base)

>  <URL> (1,066)
http://www.selleckchem.com/products/gsk269962.html

$$$$
NT157.cdx
csChFnd80/08032010512D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,067)
3313

>  <Formula> (1,067)
C16H14BrNO5S

>  <MolWeight> (1,067)
412.25506

>  <Cat> (1,067)
S8228

>  <Name> (1,067)
NT157

>  <Synonyms> (1,067)
N/A

>  <Target> (1,067)
IGF-1R

>  <Form> (1,067)
Free Base

>  <CAS> (1,067)
1384426-12-3

>  <URL> (1,067)
http://www.selleckchem.com/products/nt157.html

$$$$
Rbin-1.cdx
csChFnd80/08032010512D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    1.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    3.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    3.8116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    2.9716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    1.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180    3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    0.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,068)
3316

>  <Formula> (1,068)
C13H12N4S

>  <MolWeight> (1,068)
256.32618

>  <Cat> (1,068)
S8376

>  <Name> (1,068)
Rbin-1

>  <Synonyms> (1,068)
ribozinoindole-1

>  <Target> (1,068)
DNA/RNA Synthesis

>  <Form> (1,068)
Free Base

>  <CAS> (1,068)
328023-11-6

>  <URL> (1,068)
http://www.selleckchem.com/products/rbin-1.html

$$$$
BGP-15.cdx
csChFnd80/08032010512D

 22 21  0  0  0  0  0  0  0  0999 V2000
    8.2476    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2476    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6725    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6725    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8849    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8849    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0973    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3098    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5222    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7347    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.7347    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9471    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1595    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3720    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5844    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5844    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3720    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1595    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   24.1496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.1496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,069)
3319

>  <Formula> (1,069)
C14H24Cl2N4O2

>  <MolWeight> (1,069)
351.27196

>  <Cat> (1,069)
S8370

>  <Name> (1,069)
BGP-15 2HCl

>  <Synonyms> (1,069)
N/A

>  <Target> (1,069)
PARP

>  <Form> (1,069)
dihydrochloride

>  <CAS> (1,069)
66611-37-8

>  <URL> (1,069)
http://www.selleckchem.com/products/bgp-15.html

$$$$
HPI-4 (Ciliobrevin A).cdx
csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 14 24  3  0  0  0  0
M  END
>  <Mol_ID> (1,070)
3320

>  <Formula> (1,070)
C17H9Cl2N3O2

>  <MolWeight> (1,070)
358.17826

>  <Cat> (1,070)
S8249

>  <Name> (1,070)
HPI-4 (Ciliobrevin A)

>  <Synonyms> (1,070)
Hedgehog Pathway Inhibitor 4

>  <Target> (1,070)
Hedgehog/Smoothened

>  <Form> (1,070)
Free Base

>  <CAS> (1,070)
302803-72-1

>  <URL> (1,070)
http://www.selleckchem.com/products/hpi-4-ciliobrevin-a.html

$$$$
CPI-455.cdx
csChFnd80/08032010512D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.1958    5.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    3.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    3.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    3.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    5.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    6.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    5.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    4.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    2.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    7.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    6.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455    5.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    7.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    3.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455    1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579    3.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455    3.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  2  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  3  0  0  0  0
M  END
>  <Mol_ID> (1,071)
3322

>  <Formula> (1,071)
C16H15ClN4O

>  <MolWeight> (1,071)
314.7695

>  <Cat> (1,071)
S8287

>  <Name> (1,071)
CPI-455 HCl

>  <Synonyms> (1,071)
N/A

>  <Target> (1,071)
Histone Demethylase

>  <Form> (1,071)
hydrochloride

>  <CAS> (1,071)
1628208-23-0(free base)

>  <URL> (1,071)
http://www.selleckchem.com/products/cpi-455.html

$$$$
GDC-0084.cdx
csChFnd80/08032010512D

 28 32  0  0  0  0  0  0  0  0999 V2000
    4.9467    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    2.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7965    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0089    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7965    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    4.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,072)
3324

>  <Formula> (1,072)
C18H22N8O2

>  <MolWeight> (1,072)
382.41968

>  <Cat> (1,072)
S8163

>  <Name> (1,072)
GDC-0084

>  <Synonyms> (1,072)
N/A

>  <Target> (1,072)
PI3K

>  <Form> (1,072)
Free Base

>  <CAS> (1,072)
1382979-44-3

>  <URL> (1,072)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/08032010512D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    0.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6746    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3119    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    4.2756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    0.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8033    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7401    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0401    4.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6707    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0944    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4259    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4663    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,073)
3326

>  <Formula> (1,073)
C19H31N3O6

>  <MolWeight> (1,073)
397.46594

>  <Cat> (1,073)
S7420

>  <Name> (1,073)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (1,073)
Cathepsin B Inhibitor IV

>  <Target> (1,073)
Cysteine Protease

>  <Form> (1,073)
Free Base

>  <CAS> (1,073)
147859-80-1

>  <URL> (1,073)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

$$$$
UNC3866.cdx
csChFnd80/08032010512D

 57 58  0  0  0  0  0  0  0  0999 V2000
    4.8582    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6199    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6820    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1413    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    9.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2572    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323   10.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447   11.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199   11.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199   12.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447   12.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  2  0  0  0  0
  5 18  2  0  0  0  0
  8 19  2  0  0  0  0
 11 20  2  0  0  0  0
 14 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
  1 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30  1  1  0  0  0  0
 28 31  1  0  0  0  0
  4 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
  7 39  1  1  0  0  0
 13 40  1  1  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 10 44  1  6  0  0  0
 16 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 45 49  1  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
>  <Mol_ID> (1,074)
3329

>  <Formula> (1,074)
C43H66N6O8

>  <MolWeight> (1,074)
795.01954

>  <Cat> (1,074)
S8359

>  <Name> (1,074)
UNC3866

>  <Synonyms> (1,074)
Free Base

>  <Target> (1,074)
Histone Methyltransferase

>  <Form> (1,074)
Free Base

>  <CAS> (1,074)
1872382-47-2

>  <URL> (1,074)
http://www.selleckchem.com/products/unc3866.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/08032010512D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.0725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7155    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8580    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4792    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0004    3.9467    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   13.7579    3.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,075)
3330

>  <Formula> (1,075)
C15H18ClNaO4

>  <MolWeight> (1,075)
320.74379

>  <Cat> (1,075)
S8244

>  <Name> (1,075)
Etomoxir (Na salt)

>  <Synonyms> (1,075)
N/A

>  <Target> (1,075)
Transferase

>  <Form> (1,075)
sodium salt

>  <CAS> (1,075)
828934-41-4

>  <URL> (1,075)
http://www.selleckchem.com/products/etomoxir-na-salt.html

$$$$
CC-115.cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
  7 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,076)
3331

>  <Formula> (1,076)
C16H16N8O

>  <MolWeight> (1,076)
336.35124

>  <Cat> (1,076)
S7891

>  <Name> (1,076)
CC-115

>  <Synonyms> (1,076)
N/A

>  <Target> (1,076)
DNA-PK

>  <Form> (1,076)
Free Base

>  <CAS> (1,076)
1228013-15-7

>  <URL> (1,076)
http://www.selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    2.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7917    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 10  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 11  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,077)
3332

>  <Formula> (1,077)
C22H29N5O4S

>  <MolWeight> (1,077)
459.56176

>  <Cat> (1,077)
S8298

>  <Name> (1,077)
CZ415

>  <Synonyms> (1,077)
N/A

>  <Target> (1,077)
mTOR

>  <Form> (1,077)
Free Base

>  <CAS> (1,077)
1429639-50-8

>  <URL> (1,077)
http://www.selleckchem.com/products/cz415.html

$$$$
Apoptozole.cdx
csChFnd80/08032010512D

 45 49  0  0  0  0  0  0  0  0999 V2000
    4.0082    7.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    7.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    5.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022    5.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365    7.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    9.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4681    7.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    6.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    4.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    4.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   10.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   11.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157   12.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   11.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   10.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   12.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903   10.9481    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   12.8596    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   13.3730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4395   12.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   10.9385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401   13.3634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520   12.8519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2145    5.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2564    4.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5898    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8832    6.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8450    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304    3.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9618    4.2532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    4.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    3.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    2.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    3.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365    3.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9852    1.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3777    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  8 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  8  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 10 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 10  1  0  0  0  0
  9 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41  9  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,078)
3337

>  <Formula> (1,078)
C33H25F6N3O3

>  <MolWeight> (1,078)
625.5603192

>  <Cat> (1,078)
S8365

>  <Name> (1,078)
Apoptozole

>  <Synonyms> (1,078)
Apoptosis Activator VII

>  <Target> (1,078)
HSP

>  <Form> (1,078)
Free Base

>  <CAS> (1,078)
1054543-47-3

>  <URL> (1,078)
http://www.selleckchem.com/products/apoptozole.html

$$$$
XMU-MP-1.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.5587    9.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    7.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    6.9896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882    7.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882    9.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    9.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    6.8234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4578    7.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0491    8.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385    9.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728    9.9753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   11.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3056   10.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528    6.9924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    3.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    4.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    1.3952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6740    6.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4370    8.2229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
  2 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 18 15  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,079)
3338

>  <Formula> (1,079)
C17H16N6O3S2

>  <MolWeight> (1,079)
416.47734

>  <Cat> (1,079)
S8334

>  <Name> (1,079)
XMU-MP-1

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
Hippo pathway

>  <Form> (1,079)
Free Base

>  <URL> (1,079)
http://www.selleckchem.com/products/xmu-mp-1.html

$$$$
Y-39983 HCl.cdx
csChFnd80/08032010512D

 24 24  0  0  0  0  0  0  0  0999 V2000
    9.6794    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6794    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8919    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8919    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6390    3.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2085    1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6008    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7416    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7416    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9541    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9541    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3789    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3789    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5914    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5914    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.4575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.4575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
M  END
>  <Mol_ID> (1,080)
3339

>  <Formula> (1,080)
C16H18Cl2N4O

>  <MolWeight> (1,080)
353.24632

>  <Cat> (1,080)
S7935

>  <Name> (1,080)
Y-39983 HCl

>  <Synonyms> (1,080)
Y-33075 HCl

>  <Target> (1,080)
ROCK

>  <Form> (1,080)
dihydrochloride

>  <CAS> (1,080)
173897-44-4

>  <URL> (1,080)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/08032010512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,081)
3340

>  <Formula> (1,081)
C10H17NO3

>  <MolWeight> (1,081)
199.24688

>  <Cat> (1,081)
S7724

>  <Name> (1,081)
APR-246 (PRIMA-1MET)

>  <Synonyms> (1,081)
N/A

>  <Target> (1,081)
p53

>  <Form> (1,081)
Free Base

>  <CAS> (1,081)
5291-32-7

>  <URL> (1,081)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
MS049.cdx
csChFnd80/08032010512D

 20 19  0  0  0  0  0  0  0  0999 V2000
    7.4874    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6998    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6998    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3371    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9744    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6117    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   26.3693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.3693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,082)
3341

>  <Formula> (1,082)
C15H26Cl2N2O

>  <MolWeight> (1,082)
321.28574

>  <Cat> (1,082)
S8147

>  <Name> (1,082)
MS049

>  <Synonyms> (1,082)
N/A

>  <Target> (1,082)
Histone Methyltransferase

>  <Form> (1,082)
dihydrochloride

>  <CAS> (1,082)
1502816-23-0(free base)

>  <URL> (1,082)
http://www.selleckchem.com/products/ms049.html

$$$$
CeMMEC1.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600    0.9183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,083)
3342

>  <Formula> (1,083)
C19H17ClN2O4

>  <MolWeight> (1,083)
372.80228

>  <Cat> (1,083)
S8328

>  <Name> (1,083)
CeMMEC1 HCl

>  <Synonyms> (1,083)
N/A

>  <Target> (1,083)
DNA/RNA Synthesis

>  <Form> (1,083)
hydrochloride

>  <CAS> (1,083)
440662-09-9(free base)

>  <URL> (1,083)
http://www.selleckchem.com/products/cemmec1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
   11.4619    9.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4619    7.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    7.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8868    7.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8868    9.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743   10.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2495    7.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2495    5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4619    5.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8972    7.6310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347    6.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0157    5.3689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366    6.3836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010    5.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8635    3.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7029    5.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673    3.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    2.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    0.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,084)
3343

>  <Formula> (1,084)
C21H20N2O3S

>  <MolWeight> (1,084)
380.4601

>  <Cat> (1,084)
S8448

>  <Name> (1,084)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (1,084)
N/A

>  <Target> (1,084)
ROCK

>  <Form> (1,084)
Free Base

>  <CAS> (1,084)
557782-81-7

>  <URL> (1,084)
http://www.selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
AZD3293 (LY3314814).cdx
csChFnd80/08032010512D

 31 35  0  0  0  0  0  0  0  0999 V2000
    7.1900    5.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6149    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6149    5.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024    6.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8585    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    4.7294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8585    3.5967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7415    6.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4091    6.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    5.5887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6649    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    3.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    3.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8585    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8273    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8273    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0397    1.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2522    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2522    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0397    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4646    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    6.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2911    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6756    4.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8866    5.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  6  0  0  0
  9 15  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 25 30  3  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,085)
3345

>  <Formula> (1,085)
C26H28N4O

>  <MolWeight> (1,085)
412.52672

>  <Cat> (1,085)
S8193

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
BACE

>  <Form> (1,085)
Free Base

>  <CAS> (1,085)
1383982-64-6

>  <URL> (1,085)
http://www.selleckchem.com/products/azd3293-ly3314814.html

$$$$
SRT2183.cdx
csChFnd80/08032010512D

 34 39  0  0  0  0  0  0  0  0999 V2000
    8.1864   12.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864   12.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864   13.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864   14.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   14.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864   13.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864   10.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864   10.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864    8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    7.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    8.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864    6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3864    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635    6.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    4.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635    3.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    6.0608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    3.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.0404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3291    0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  6  0  0  0
M  END
>  <Mol_ID> (1,086)
3347

>  <Formula> (1,086)
C27H24N4O2S

>  <MolWeight> (1,086)
468.57006

>  <Cat> (1,086)
S8270

>  <Name> (1,086)
SRT2183

>  <Synonyms> (1,086)
N/A

>  <Target> (1,086)
Sirtuin

>  <Form> (1,086)
Free Base

>  <CAS> (1,086)
1001908-89-9

>  <URL> (1,086)
http://www.selleckchem.com/products/srt2183.html

$$$$
UNC0638.cdx
csChFnd80/08032010512D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0580    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9038    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2732    0.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9732    1.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0364    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 11 15  1  0  0  0  0
  7 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
  8 20  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,087)
3349

>  <Formula> (1,087)
C30H47N5O2

>  <MolWeight> (1,087)
509.72648

>  <Cat> (1,087)
S8071

>  <Name> (1,087)
UNC0638

>  <Synonyms> (1,087)
N/A

>  <Target> (1,087)
Histone Methyltransferase

>  <Form> (1,087)
Free Base

>  <CAS> (1,087)
1255580-76-7

>  <URL> (1,087)
http://www.selleckchem.com/products/unc0638.html

$$$$
GSK2269557.cdx
csChFnd80/08032010512D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.8831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    5.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    6.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    8.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    9.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    9.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    8.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   11.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963   12.3817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   12.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580   13.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   14.9396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   14.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   13.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046   16.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   17.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9969   16.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,088)
3350

>  <Formula> (1,088)
C26H28N6O

>  <MolWeight> (1,088)
440.54012

>  <Cat> (1,088)
S7937

>  <Name> (1,088)
GSK2269557

>  <Synonyms> (1,088)
Nemiralisib

>  <Target> (1,088)
PI3K

>  <Form> (1,088)
Free Base

>  <CAS> (1,088)
1254036-71-9

>  <URL> (1,088)
http://www.selleckchem.com/products/gsk2269557.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/08032010512D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9362    2.0433    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,089)
3351

>  <Formula> (1,089)
C10H9NaO4

>  <MolWeight> (1,089)
216.16583

>  <Cat> (1,089)
S4740

>  <Name> (1,089)
Sodium ferulate

>  <Synonyms> (1,089)
Ferulic acid sodium salt

>  <Target> (1,089)
Thrombin

>  <Form> (1,089)
Sodium salt

>  <CAS> (1,089)
24276-84-4

>  <URL> (1,089)
http://www.selleckchem.com/products/ferulic-acid-sodium.html

$$$$
LY3039478.cdx
csChFnd80/08032010512D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.6421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.0570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    1.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.0570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8310    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1688    3.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6802    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9802    5.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5959    6.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5696    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6230    1.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1177    2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    7.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466    7.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2318    5.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0802    4.6818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7802    5.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0802    7.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6802    7.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6554    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 19  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,090)
3353

>  <Formula> (1,090)
C22H23F3N4O4

>  <MolWeight> (1,090)
464.4376296

>  <Cat> (1,090)
S7169

>  <Name> (1,090)
LY3039478

>  <Synonyms> (1,090)
N/A

>  <Target> (1,090)
Gamma-secretase

>  <Form> (1,090)
Free Base

>  <CAS> (1,090)
1421438-81-4

>  <URL> (1,090)
http://www.selleckchem.com/products/ly3039478.html

$$$$
EPZ020411.cdx
csChFnd80/08032010512D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.2085    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9085    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3085    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0085    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3085    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9085    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0085    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4391    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4795    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6919    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4008    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3376    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7070    2.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1396    1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6438    3.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0132    3.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9500    4.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3194    4.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2085    7.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8085    7.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8185    8.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8286    7.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8185    6.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4286    7.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7286    8.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286    8.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286   10.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286   11.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286   11.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286   10.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.4593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.4593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,091)
3355

>  <Formula> (1,091)
C25H40Cl2N4O3

>  <MolWeight> (1,091)
515.5161

>  <Cat> (1,091)
S7820

>  <Name> (1,091)
EPZ020411 2HCl

>  <Synonyms> (1,091)
N/A

>  <Target> (1,091)
Histone Methyltransferase

>  <Form> (1,091)
dihydrochloride

>  <CAS> (1,091)
1700663-41-7(free base)

>  <URL> (1,091)
http://www.selleckchem.com/products/epz020411.html

$$$$
GSK583.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1986    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5680    2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0007    1.3765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,092)
3359

>  <Formula> (1,092)
C20H19FN4O2S

>  <MolWeight> (1,092)
398.4538632

>  <Cat> (1,092)
S8261

>  <Name> (1,092)
GSK583

>  <Synonyms> (1,092)
N/A

>  <Target> (1,092)
NF-¦ÊB

>  <Form> (1,092)
Free Base

>  <CAS> (1,092)
1346547-00-9

>  <URL> (1,092)
http://www.selleckchem.com/products/gsk583.html

$$$$
ARQ 092.cdx
csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6331    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    9.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    9.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    9.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206    5.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838    4.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164    3.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6858    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226    4.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    5.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4438    2.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   10.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    1.8139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,093)
3362

>  <Formula> (1,093)
C27H25ClN6

>  <MolWeight> (1,093)
468.9806

>  <Cat> (1,093)
S8339

>  <Name> (1,093)
Miransertib (ARQ 092)HCl

>  <Synonyms> (1,093)
Miransertib

>  <Target> (1,093)
Akt

>  <Form> (1,093)
hydrochloride

>  <CAS> (1,093)
1313883-00-9

>  <URL> (1,093)
http://www.selleckchem.com/products/arq-092.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,094)
3364

>  <Formula> (1,094)
C21H25N7O

>  <MolWeight> (1,094)
391.4695

>  <Cat> (1,094)
S8456

>  <Name> (1,094)
VPS34 inhibitor 1 (Compound 19, PIK-III anal

>  <Synonyms> (1,094)
N/A

>  <Target> (1,094)
PI3K

>  <Form> (1,094)
Free Base

>  <CAS> (1,094)
1383716-46-8

>  <URL> (1,094)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

$$$$
KRIBB11.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.5157    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    9.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8157    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,095)
3365

>  <Formula> (1,095)
C13H12N6O2

>  <MolWeight> (1,095)
284.27338

>  <Cat> (1,095)
S8402

>  <Name> (1,095)
KRIBB11

>  <Synonyms> (1,095)
N/A

>  <Target> (1,095)
HSP (e.g. HSP90)

>  <Form> (1,095)
Free Base

>  <CAS> (1,095)
342639-96-7

>  <URL> (1,095)
http://www.selleckchem.com/products/kribb11.html

$$$$
BP-1-102.cdx
csChFnd80/08032010512D

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.0045   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    9.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   11.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   12.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   13.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   14.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   15.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    6.2999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    7.6999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1288    6.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1288    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    7.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5791    5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 40  1  0  0  0  0
 40 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 31  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 38  1  0  0  0  0
 32 39  1  0  0  0  0
 40 41  1  0  0  0  0
 30 42  2  0  0  0  0
 30 43  2  0  0  0  0
M  END
>  <Mol_ID> (1,096)
3366

>  <Formula> (1,096)
C29H27F5N2O6S

>  <MolWeight> (1,096)
626.591496

>  <Cat> (1,096)
S7769

>  <Name> (1,096)
BP-1-102

>  <Synonyms> (1,096)
N/A

>  <Target> (1,096)
STAT

>  <Form> (1,096)
Free Base

>  <CAS> (1,096)
1334493-07-0

>  <URL> (1,096)
http://www.selleckchem.com/products/bp-1-102.html

$$$$
MI-463.cdx
csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   14.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   15.1364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   12.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   13.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   14.8690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.9364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   13.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792   14.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792   14.9488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   16.1613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792   16.1613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    2.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4432    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 30 32  1  0  0  0  0
 28 34  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (1,097)
3370

>  <Formula> (1,097)
C24H23F3N6S

>  <MolWeight> (1,097)
484.5398296

>  <Cat> (1,097)
S7816

>  <Name> (1,097)
MI-463

>  <Synonyms> (1,097)
N/A

>  <Target> (1,097)
Histone Methyltransferase

>  <Form> (1,097)
Free Base

>  <CAS> (1,097)
1628317-18-9

>  <URL> (1,097)
http://www.selleckchem.com/products/mi-463.html

$$$$
RRx-001.cdx
csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.3356    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7146    4.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7290    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    3.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290    1.1298    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,098)
3371

>  <Formula> (1,098)
C5H6BrN3O5

>  <MolWeight> (1,098)
268.02224

>  <Cat> (1,098)
S8405

>  <Name> (1,098)
RRx-001

>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
Dehydrogenase

>  <Form> (1,098)
Free Base

>  <CAS> (1,098)
925206-65-1

>  <URL> (1,098)
http://www.selleckchem.com/products/rrx-001.html

$$$$
PNU-74654.cdx
csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2109    4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    6.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    7.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    6.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    6.9948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    6.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7693    6.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7083    7.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0109    8.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6409    8.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1003    7.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,099)
3372

>  <Formula> (1,099)
C19H16N2O3

>  <MolWeight> (1,099)
320.34194

>  <Cat> (1,099)
S8429

>  <Name> (1,099)
PNU-74654

>  <Synonyms> (1,099)
N/A

>  <Target> (1,099)
Wnt/beta-catenin

>  <Form> (1,099)
Free Base

>  <CAS> (1,099)
113906-27-7

>  <URL> (1,099)
http://www.selleckchem.com/products/pnu-74654.html

$$$$
SH5-07 (SH-5-07).cdx
csChFnd80/08032010512D

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.0045   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    9.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   11.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   12.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   13.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   14.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   15.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    6.2999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    7.6999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1288    6.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1288    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    7.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5791    5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 39  1  0  0  0  0
 39 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 30  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 39 40  1  0  0  0  0
 29 41  2  0  0  0  0
 29 42  2  0  0  0  0
 22 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,100)
3375

>  <Formula> (1,100)
C29H28F5N3O5S

>  <MolWeight> (1,100)
625.606736

>  <Cat> (1,100)
S7923

>  <Name> (1,100)
SH5-07 (SH-5-07)

>  <Synonyms> (1,100)
N/A

>  <Target> (1,100)
STAT

>  <Form> (1,100)
Free Base

>  <CAS> (1,100)
1456632-41-9

>  <URL> (1,100)
http://www.selleckchem.com/products/sh5-07.html

$$$$
CC-122.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,101)
3382

>  <Formula> (1,101)
C14H14N4O3

>  <MolWeight> (1,101)
286.28596

>  <Cat> (1,101)
S7892

>  <Name> (1,101)
Avadomide(CC-122)

>  <Synonyms> (1,101)
N/A

>  <Target> (1,101)
E3 Ligase

>  <Form> (1,101)
Free Base

>  <CAS> (1,101)
1015474-32-4

>  <URL> (1,101)
http://www.selleckchem.com/products/cc-122.html

$$$$
Thiomyristoyl.cdx
csChFnd80/08032010512D

 41 42  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 23 14  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 27 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,102)
3384

>  <Formula> (1,102)
C34H51N3O3S

>  <MolWeight> (1,102)
581.85204

>  <Cat> (1,102)
S8245

>  <Name> (1,102)
Thiomyristoyl

>  <Synonyms> (1,102)
TM

>  <Target> (1,102)
Sirtuin

>  <Form> (1,102)
Free Base

>  <CAS> (1,102)
1429749-41-6

>  <URL> (1,102)
http://www.selleckchem.com/products/thiomyristoyl.html

$$$$
Salermide.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,103)
3389

>  <Formula> (1,103)
C26H22N2O2

>  <MolWeight> (1,103)
394.46508

>  <Cat> (1,103)
S8460

>  <Name> (1,103)
Salermide

>  <Synonyms> (1,103)
N/A

>  <Target> (1,103)
Sirtuin

>  <Form> (1,103)
Free Base

>  <CAS> (1,103)
1105698-15-4

>  <URL> (1,103)
http://www.selleckchem.com/products/salermide.html

$$$$
CP21R7 (CP21).cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.9617    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3617    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943    6.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    6.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    6.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    6.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258    6.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381    1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8304    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3998    2.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769    3.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7922    2.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 12 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,104)
3390

>  <Formula> (1,104)
C19H15N3O2

>  <MolWeight> (1,104)
317.3413

>  <Cat> (1,104)
S7954

>  <Name> (1,104)
CP21R7 (CP21)

>  <Synonyms> (1,104)
N/A

>  <Target> (1,104)
Wnt/beta-catenin

>  <Form> (1,104)
Free Base

>  <CAS> (1,104)
125314-13-8

>  <URL> (1,104)
http://www.selleckchem.com/products/cp21r7-cp21.html

$$$$
YC-1.cdx
csChFnd80/08032010512D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3715    8.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    6.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    6.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    8.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    6.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249    4.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5867    6.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5463    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9181    6.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2092    7.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1688    8.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373    8.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  7 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,105)
3391

>  <Formula> (1,105)
C19H16N2O2

>  <MolWeight> (1,105)
304.34254

>  <Cat> (1,105)
S7958

>  <Name> (1,105)
Lificiguat(YC-1)

>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
HIF

>  <Form> (1,105)
Free Base

>  <CAS> (1,105)
170632-47-0

>  <URL> (1,105)
http://www.selleckchem.com/products/lificiguat-yc-1.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/08032010512D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8437    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    0.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.3754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.7807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6327    3.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    2.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.1561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  2  0  0  0  0
  9  2  1  0  0  0  0
  3  5  1  0  0  0  0
 11  3  2  0  0  0  0
  3  4  1  0  0  0  0
 14  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
 13  6  1  0  0  0  0
  6 15  1  6  0  0  0
 10  8  1  0  0  0  0
  8 18  1  1  0  0  0
  8  9  1  0  0  0  0
 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,106)
3392

>  <Formula> (1,106)
C15H18O2

>  <MolWeight> (1,106)
230.30222

>  <Cat> (1,106)
S8291

>  <Name> (1,106)
Atractylenolide I

>  <Synonyms> (1,106)
N/A

>  <Target> (1,106)
Immunology & Inflammation related

>  <Form> (1,106)
Free Base

>  <CAS> (1,106)
73069-13-3
73069-13-3

>  <URL> (1,106)
http://www.selleckchem.com/products/atractylenolide-i.html

$$$$
ABBV-075 (Mivebresib).cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    8.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9836    8.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1933    6.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    3.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    1.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,107)
3393

>  <Formula> (1,107)
C22H19F2N3O4S

>  <MolWeight> (1,107)
459.4657664

>  <Cat> (1,107)
S8400

>  <Name> (1,107)
ABBV-075 (Mivebresib)

>  <Synonyms> (1,107)
N/A

>  <Target> (1,107)
Epigenetic Reader Domain

>  <Form> (1,107)
Free Base

>  <CAS> (1,107)
1445993-26-9

>  <URL> (1,107)
http://www.selleckchem.com/products/mivebresib-abbv-075.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/08032010512D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,108)
3394

>  <Formula> (1,108)
C24H26ClN5O3

>  <MolWeight> (1,108)
467.94794

>  <Cat> (1,108)
S8464

>  <Name> (1,108)
Citarinostat (ACY-241)

>  <Synonyms> (1,108)
HDAC-IN-2

>  <Target> (1,108)
HDAC

>  <Form> (1,108)
Free Base

>  <CAS> (1,108)
1316215-12-9

>  <URL> (1,108)
http://www.selleckchem.com/products/citarinostat-acy-241.html

$$$$
Hydroxyfasudil (HA-1100).cdx
csChFnd80/08032010512D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.8000    7.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0462    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    5.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    6.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.8337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    3.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240    2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272    1.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7397    2.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9483    3.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961    4.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1777    0.3646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  7 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
  1  2  1  0  0  0  0
  5  6  1  0  0  0  0
  4  3  1  0  0  0  0
A   23
xH2O
M  END
>  <Mol_ID> (1,109)
3395

>  <Formula> (1,109)
C14H18ClN3O3RS

>  <MolWeight> (1,109)
343.82902

>  <Cat> (1,109)
S8208

>  <Name> (1,109)
Hydroxyfasudil (HA-1100)HCl

>  <Synonyms> (1,109)
N/A

>  <Target> (1,109)
ROCK

>  <Form> (1,109)
hydrochloride

>  <CAS> (1,109)
155558-32-0 (HCl salt)

>  <URL> (1,109)
http://www.selleckchem.com/products/hydroxyfasudil-ha-1100.html

$$$$
E7449.cdx
csChFnd80/08032010512D

 24 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,110)
3397

>  <Formula> (1,110)
C18H15N5O

>  <MolWeight> (1,110)
317.3446

>  <Cat> (1,110)
S8419

>  <Name> (1,110)
E7449

>  <Synonyms> (1,110)
N/A

>  <Target> (1,110)
PARP

>  <Form> (1,110)
Free Base

>  <CAS> (1,110)
1140964-99-3

>  <URL> (1,110)
http://www.selleckchem.com/products/e7449.html

$$$$
TGR-1202.cdx
csChFnd80/08032010512D

 42 47  0  0  0  0  0  0  0  0999 V2000
    1.2124   11.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8712    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.0712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    9.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   13.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.1712    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    6.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    6.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9114    4.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2808    4.7675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7766    7.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517    4.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594    4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    3.5442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    3.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  1 12  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 18 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,111)
3400

>  <Formula> (1,111)
C31H24F3N5O3

>  <MolWeight> (1,111)
571.5491696

>  <Cat> (1,111)
S8194

>  <Name> (1,111)
TGR-1202

>  <Synonyms> (1,111)
Rp-5264

>  <Target> (1,111)
PI3K

>  <Form> (1,111)
Free Base

>  <CAS> (1,111)
1532533-67-7

>  <URL> (1,111)
http://www.selleckchem.com/products/tgr-1202.html

$$$$
MK-8617.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 18 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 18  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,112)
3401

>  <Formula> (1,112)
C24H21N5O4

>  <MolWeight> (1,112)
443.45464

>  <Cat> (1,112)
S8443

>  <Name> (1,112)
MK-8617

>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
HIF

>  <Form> (1,112)
Free Base

>  <CAS> (1,112)
1187990-87-9
1187990-87-9
1187990-87-9

>  <URL> (1,112)
http://www.selleckchem.com/products/mk-8617.html

$$$$
B02.cdx
csChFnd80/08032010512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,113)
3403

>  <Formula> (1,113)
C22H17N3O

>  <MolWeight> (1,113)
339.38988

>  <Cat> (1,113)
S8434

>  <Name> (1,113)
B02

>  <Synonyms> (1,113)
N/A

>  <Target> (1,113)
DNA/RNA Synthesis

>  <Form> (1,113)
Free Base

>  <CAS> (1,113)
1290541-46-6

>  <URL> (1,113)
http://www.selleckchem.com/products/b02.html

$$$$
PD-166866.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 12  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,114)
3406

>  <Formula> (1,114)
C20H24N6O3

>  <MolWeight> (1,114)
396.44296

>  <Cat> (1,114)
S8493

>  <Name> (1,114)
PD-166866

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
FGFR

>  <Form> (1,114)
Free Base

>  <CAS> (1,114)
192705-79-6

>  <URL> (1,114)
http://www.selleckchem.com/products/pd-166866.html

$$$$
LF3.cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,115)
3409

>  <Formula> (1,115)
C20H24N4O2S2

>  <MolWeight> (1,115)
416.56016

>  <Cat> (1,115)
S8474

>  <Name> (1,115)
LF3

>  <Synonyms> (1,115)
N/A

>  <Target> (1,115)
Wnt/beta-catenin

>  <Form> (1,115)
Free Base

>  <CAS> (1,115)
664969-54-4

>  <URL> (1,115)
http://www.selleckchem.com/products/lf3.html

$$$$
NMS-P118.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3778    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0778    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4778    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1778    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4778    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0778    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2465    2.2968    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2465    0.5032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,116)
3410

>  <Formula> (1,116)
C20H24F3N3O2

>  <MolWeight> (1,116)
395.4186696

>  <Cat> (1,116)
S8363

>  <Name> (1,116)
NMS-P118

>  <Synonyms> (1,116)
N/A

>  <Target> (1,116)
PARP

>  <Form> (1,116)
Free Base

>  <CAS> (1,116)
1262417-51-5

>  <URL> (1,116)
http://www.selleckchem.com/products/nms-p118.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6956    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    6.1694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6552    3.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    5.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,117)
3411

>  <Formula> (1,117)
C24H27NO5S

>  <MolWeight> (1,117)
441.53988

>  <Cat> (1,117)
S8432

>  <Name> (1,117)
Troglitazone (CS-045)

>  <Synonyms> (1,117)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (1,117)
PPAR

>  <Form> (1,117)
Free Base

>  <CAS> (1,117)
97322-87-7

>  <URL> (1,117)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK6853.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    9.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    8.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    9.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000   10.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   10.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   10.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 10  1  0  0  0  0
 13 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 13  1  0  0  0  0
 15 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 28  1  0  0  0  0
  9 29  1  0  0  0  0
  8 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,118)
3412

>  <Formula> (1,118)
C22H27N5O3

>  <MolWeight> (1,118)
409.48148

>  <Cat> (1,118)
S8265

>  <Name> (1,118)
GSK6853

>  <Synonyms> (1,118)
N/A

>  <Target> (1,118)
Epigenetic Reader Domain

>  <Form> (1,118)
Free Base

>  <CAS> (1,118)
1910124-24-1

>  <URL> (1,118)
http://www.selleckchem.com/products/gsk6853.html

$$$$
GSK180736A.cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,119)
3413

>  <Formula> (1,119)
C19H16FN5O2

>  <MolWeight> (1,119)
365.3610432

>  <Cat> (1,119)
S8489

>  <Name> (1,119)
GSK180736A

>  <Synonyms> (1,119)
N/A

>  <Target> (1,119)
ROCK

>  <Form> (1,119)
Free Base

>  <CAS> (1,119)
817194-38-0

>  <URL> (1,119)
http://www.selleckchem.com/products/gsk180736a.html

$$$$
SRT3025.cdx
csChFnd80/08032010512D

 41 45  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4199    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1893    7.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1489    8.4655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2275    6.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    8.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5587    7.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4955    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8649    7.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8017    6.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1711    6.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112    9.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322   10.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    9.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    8.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001    5.1565    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,120)
3415

>  <Formula> (1,120)
C31H32ClN5O2S2

>  <MolWeight> (1,120)
606.20108

>  <Cat> (1,120)
S8481

>  <Name> (1,120)
SRT3025 HCl

>  <Synonyms> (1,120)
N/A

>  <Target> (1,120)
Sirtuin activator

>  <Form> (1,120)
hydrochloride

>  <CAS> (1,120)
2070015-26-6

>  <URL> (1,120)
http://www.selleckchem.com/products/srt3025.html

$$$$
EED226.cdx
csChFnd80/08032010512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657    1.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    1.7967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    3.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    5.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    7.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
  7 24  2  0  0  0  0
  7 25  2  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,121)
3416

>  <Formula> (1,121)
C17H15N5O3S

>  <MolWeight> (1,121)
369.3977

>  <Cat> (1,121)
S8496

>  <Name> (1,121)
EED226

>  <Synonyms> (1,121)
N/A

>  <Target> (1,121)
Epigenetic Reader Domain

>  <Form> (1,121)
Free Base

>  <CAS> (1,121)
2083627-02-3

>  <URL> (1,121)
http://www.selleckchem.com/products/eed226.html

$$$$
BIX01294 3HCl.cdx
csChFnd80/08032010512D

 39 40  0  0  0  0  0  0  0  0999 V2000
    8.3489    3.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    5.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489    6.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5613    5.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7738    6.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9862    5.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9862    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7738    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5613    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489    7.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    9.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   10.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    9.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    8.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    7.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    8.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   10.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   11.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   12.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   13.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   14.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   13.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   12.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1986    3.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4111    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1986    6.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4111    5.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    3.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    4.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   18.6578    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   18.6578    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    8.9356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 18 19  1  0  0  0  0
 12 18  1  0  0  0  0
 11 15  1  0  0  0  0
 25 26  1  0  0  0  0
  8 25  1  0  0  0  0
 27 28  1  0  0  0  0
  7 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
  2 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,122)
3418

>  <Formula> (1,122)
C28H41Cl3N6O2

>  <MolWeight> (1,122)
600.02314

>  <Cat> (1,122)
S8006

>  <Name> (1,122)
BIX 01294

>  <Synonyms> (1,122)
N/A

>  <Target> (1,122)
Histone Methyltransferase

>  <Form> (1,122)
trihydrochloride

>  <CAS> (1,122)
1392399-03-9

>  <URL> (1,122)
http://www.selleckchem.com/products/bix-01294.html

$$$$
YU238259.cdx
csChFnd80/08032010512D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  7 28  1  0  0  0  0
 25 29  1  0  0  0  0
  8 30  2  0  0  0  0
  8 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,123)
3422

>  <Formula> (1,123)
C22H22ClN3O4S

>  <MolWeight> (1,123)
459.94578

>  <Cat> (1,123)
S8379

>  <Name> (1,123)
YU238259

>  <Synonyms> (1,123)
N/A

>  <Target> (1,123)
DNA-PK

>  <Form> (1,123)
Free Base

>  <CAS> (1,123)
1943733-16-1

>  <URL> (1,123)
http://www.selleckchem.com/products/yu238259.html

$$$$
VLX1570.cdx
csChFnd80/08032010512D

 34 36  0  0  0  0  0  0  0  0999 V2000
    2.3987    6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    5.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    4.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003    5.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    6.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    7.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    7.6806    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    9.0655    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8994    4.9097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    6.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982    6.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9039    4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1834    3.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496    4.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    6.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    6.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    8.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7934    7.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1041    6.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3336    5.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6444    4.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7257    5.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4784    6.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1855    7.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5505    7.8801    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.3069    9.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8663    7.4018    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.0388    5.0908    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7986    2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0170    1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1953    2.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 24 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,124)
3425

>  <Formula> (1,124)
C23H17F2N3O6

>  <MolWeight> (1,124)
469.3943864

>  <Cat> (1,124)
S8288

>  <Name> (1,124)
VLX1570

>  <Synonyms> (1,124)
N/A

>  <Target> (1,124)
DUB

>  <Form> (1,124)
free base

>  <CAS> (1,124)
1431280-51-1

>  <URL> (1,124)
http://www.selleckchem.com/products/vlx1570.html

$$$$
TAS-102.cdx
csChFnd80/08032010512D

 57 59  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.2558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.5558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    3.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    2.5014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1249    2.5014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5575    3.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    1.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9448    8.0660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9448    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572    5.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3696    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3696    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572   10.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323    5.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572    4.5660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5821    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7945    8.0660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5821   10.1660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7945    9.4660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0246    3.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    2.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8572    2.4116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2898    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6801    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924    6.5808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924    5.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0049    4.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2173    5.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2173    6.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0049    7.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0049    8.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5800    4.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4297    7.2808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.4297    4.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6422    5.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9211    4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8579    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1579    6.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7885    6.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2122    3.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8423    1.6377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9  3  1  1  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  9  1  0  0  0  0
 15 18  1  1  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 26 27  2  0  0  0  0
 22 28  2  0  0  0  0
 29 23  1  1  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 29  1  0  0  0  0
 35 38  1  1  0  0  0
 38 39  1  0  0  0  0
 36 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
 46 47  2  0  0  0  0
 42 48  2  0  0  0  0
 45 49  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 51  1  0  0  0  0
 52 56  2  0  0  0  0
M  END
>  <Mol_ID> (1,125)
3427

>  <Formula> (1,125)
C29H34Cl2F6N8O12

>  <MolWeight> (1,125)
871.5230792

>  <Cat> (1,125)
S8539

>  <Name> (1,125)
TAS-102

>  <Synonyms> (1,125)
N/A

>  <Target> (1,125)
others

>  <Form> (1,125)
hydrochloride

>  <CAS> (1,125)
733030-01-8

>  <URL> (1,125)
http://www.selleckchem.com/products/tas-102.html

$$$$
LTURM34.cdx
csChFnd80/08032010512D

 30 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.8674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    7.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    8.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    9.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,126)
3431

>  <Formula> (1,126)
C24H18N2O3S

>  <MolWeight> (1,126)
414.47632

>  <Cat> (1,126)
S8427

>  <Name> (1,126)
LTURM34

>  <Synonyms> (1,126)
N/A

>  <Target> (1,126)
DNA-PK

>  <Form> (1,126)
free base

>  <CAS> (1,126)
1879887-96-3

>  <URL> (1,126)
http://www.selleckchem.com/products/lturm34.html

$$$$
Ac-DEVD-CHO.cdx
csChFnd80/08032010512D

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,127)
3432

>  <Formula> (1,127)
C20H30N4O11

>  <MolWeight> (1,127)
502.4724

>  <Cat> (1,127)
S7901

>  <Name> (1,127)
Ac-DEVD-CHO

>  <Synonyms> (1,127)
Caspase-3 Inhibitor I, N-Ac-Asp-Glu-Val-Asp-CHO

>  <Target> (1,127)
Caspase

>  <Form> (1,127)
free base

>  <CAS> (1,127)
169332-60-9

>  <URL> (1,127)
http://www.selleckchem.com/products/ac-devd-cho.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  2  0  0  0  0
 18 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,128)
3433

>  <Formula> (1,128)
C17H17F2N5O3S

>  <MolWeight> (1,128)
409.4103864

>  <Cat> (1,128)
S8564

>  <Name> (1,128)
Verubecestat (MK-8931)

>  <Synonyms> (1,128)
N/A

>  <Target> (1,128)
BACE2 ,BACE1

>  <Form> (1,128)
free base

>  <CAS> (1,128)
1286770-55-5

>  <URL> (1,128)
http://www.selleckchem.com/products/verubecestat.html

$$$$
A-196.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085   10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,129)
3434

>  <Formula> (1,129)
C18H16Cl2N4

>  <MolWeight> (1,129)
359.25244

>  <Cat> (1,129)
S7983

>  <Name> (1,129)
S7983
S7983
A-196

>  <Synonyms> (1,129)
N/A

>  <Target> (1,129)
SUV420H1,SUV420H2

>  <Form> (1,129)
free base

>  <CAS> (1,129)
1982372-88-2

>  <URL> (1,129)
http://www.selleckchem.com/products/a-196.html

$$$$
SGC2085.cdx
csChFnd80/08032010512D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,130)
3436

>  <Formula> (1,130)
C19H24N2O2

>  <MolWeight> (1,130)
312.40606

>  <Cat> (1,130)
S8340

>  <Name> (1,130)
SGC2085

>  <Synonyms> (1,130)
N/A

>  <Target> (1,130)
CARM1

>  <Form> (1,130)
free base

>  <CAS> (1,130)
1821908-48-8

>  <URL> (1,130)
http://www.selleckchem.com/products/sgc2085.html

$$$$
GDC-0326.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567    5.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5216    5.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291    7.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5216    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567    8.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    4.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2397    4.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090    1.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7920    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175    1.7059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,131)
3439

>  <Formula> (1,131)
C19H22N6O3

>  <MolWeight> (1,131)
382.41638

>  <Cat> (1,131)
S8157

>  <Name> (1,131)
GDC-0326

>  <Synonyms> (1,131)
N/A

>  <Target> (1,131)
PI3K¦Á,PI3K¦Ä,PI3K¦Ã,PI3K¦Â

>  <Form> (1,131)
free base

>  <CAS> (1,131)
1282514-88-8

>  <URL> (1,131)
http://www.selleckchem.com/products/gdc-0326.html#s_ref

$$$$
Omarigliptin (MK-3102).cdx
csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.3668    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7668    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    2.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    4.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7271    1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598    3.3048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2185    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9185    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5185    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4310    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  1  0  0  0
 12 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,132)
3440

>  <Formula> (1,132)
C17H20F2N4O3S

>  <MolWeight> (1,132)
398.4275064

>  <Cat> (1,132)
S8565

>  <Name> (1,132)
Omarigliptin (MK-3102)

>  <Synonyms> (1,132)
N/A

>  <Target> (1,132)
DPP-4

>  <Form> (1,132)
free base
free base

>  <CAS> (1,132)
1226781-44-7

>  <URL> (1,132)
http://www.selleckchem.com/products/omarigliptin-mk-3102.html

$$$$
TMP195.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9865    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9233    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2233    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8539    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    1.8457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    4.2573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3156    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8851    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2774    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1003    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5309    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1385    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 13  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,133)
3443

>  <Formula> (1,133)
C23H19F3N4O3

>  <MolWeight> (1,133)
456.4171696

>  <Cat> (1,133)
S8502

>  <Name> (1,133)
TMP195

>  <Synonyms> (1,133)
TFMO 2

>  <Target> (1,133)
HDAC9,HDAC7,HDAC4,HDAC5

>  <Form> (1,133)
free base

>  <CAS> (1,133)
1314891-22-9

>  <URL> (1,133)
http://www.selleckchem.com/products/tmp195.html

$$$$
3BDO.cdx
csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3411    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.2710    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5779    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4932    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8855    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7084    5.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1390    6.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7466    6.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9237    5.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,134)
3447

>  <Formula> (1,134)
C18H17NO5

>  <MolWeight> (1,134)
327.33128

>  <Cat> (1,134)
S8317

>  <Name> (1,134)
3BDO

>  <Synonyms> (1,134)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (1,134)
FKBP1A

>  <Form> (1,134)
free base

>  <CAS> (1,134)
890405-51-3

>  <URL> (1,134)
http://www.selleckchem.com/products/3bdo.html

$$$$
GSK2982772.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    1.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.9378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    4.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572    0.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918    2.9378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5918    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8918    5.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8147    3.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1462    3.4502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1462    4.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8147    5.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2788    5.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5577    5.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7041    3.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9830    3.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1157    3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9693    5.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6904    5.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,135)
3450

>  <Formula> (1,135)
C20H19N5O3

>  <MolWeight> (1,135)
377.39656

>  <Cat> (1,135)
S8484

>  <Name> (1,135)
GSK2982772

>  <Synonyms> (1,135)
N/A

>  <Target> (1,135)
human RIP1

>  <Form> (1,135)
free base

>  <CAS> (1,135)
1622848-92-3

>  <URL> (1,135)
http://www.selleckchem.com/products/gsk2982772.html

$$$$
Amcasertib (BBI503).cdx
csChFnd80/08032010512D

 39 43  0  0  0  0  0  0  0  0999 V2000
    3.4282    5.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    5.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    6.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    7.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    6.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    6.2279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    4.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    6.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511    5.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826    5.8190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826    7.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511    7.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152    8.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4941    7.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6268    8.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4804    9.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2015   10.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    9.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7511    1.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018    4.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826    2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1230    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4544    1.8884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4948    0.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7455    3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0770    3.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8263    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  9 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,136)
3451

>  <Formula> (1,136)
C31H33N5O2S

>  <MolWeight> (1,136)
539.69102

>  <Cat> (1,136)
S8572

>  <Name> (1,136)
Amcasertib (BBI503)

>  <Synonyms> (1,136)
N/A

>  <Target> (1,136)
Nanog

>  <Form> (1,136)
free base

>  <CAS> (1,136)
1129403-56-0

>  <URL> (1,136)
http://www.selleckchem.com/products/amcasertib-bbi503.html

$$$$
SF2523.cdx
csChFnd80/08032010512D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.5661    8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    6.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    8.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    8.6316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    7.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   10.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    6.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    4.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    4.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    1.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,137)
3452

>  <Formula> (1,137)
C19H17NO5S

>  <MolWeight> (1,137)
371.40698

>  <Cat> (1,137)
S8589

>  <Name> (1,137)
SF2523

>  <Synonyms> (1,137)
N/A

>  <Target> (1,137)
DNA-PK,PI3K¦Á,PI3K¦Ã ,BRD4,mTOR

>  <Form> (1,137)
free base

>  <CAS> (1,137)
1174428-47-7

>  <URL> (1,137)
http://www.selleckchem.com/products/sf2523.html

$$$$
IPI-549.cdx
csChFnd80/08032010512D

 40 45  0  0  0  0  0  0  0  0999 V2000
    0.3105    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    8.7948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   10.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   12.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   13.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   14.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   15.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   15.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   14.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   10.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    6.6948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5851    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    5.2948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    5.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7177    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    2.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0492    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975   10.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851   11.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726   10.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 16 18  1  0  0  0  0
 10 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 30 35  1  0  0  0  0
 20 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,138)
3453

>  <Formula> (1,138)
C30H24N8O2

>  <MolWeight> (1,138)
528.56396

>  <Cat> (1,138)
S8330

>  <Name> (1,138)
IPI-549

>  <Synonyms> (1,138)
N/A

>  <Target> (1,138)
PI3K¦Ã

>  <CAS> (1,138)
1693758-51-8

>  <URL> (1,138)
http://www.selleckchem.com/products/ipi-549.html

$$$$
8-OH-DPAT (8-Hydroxy-DPAT).cdx
csChFnd80/08032010512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,139)
3454

>  <Formula> (1,139)
C16H25NO

>  <MolWeight> (1,139)
247.3758

>  <Cat> (1,139)
S8447

>  <Name> (1,139)
8-OH-DPAT (8-Hydroxy-DPAT)

>  <Synonyms> (1,139)
N/A

>  <Target> (1,139)
5-HT1A

>  <Form> (1,139)
free base

>  <CAS> (1,139)
1693758-51-8

>  <URL> (1,139)
http://www.selleckchem.com/products/8-oh-dpat-8-hydroxy-dpat.html

$$$$
LM-5005.cdx
csChFnd80/08032010512D

 34 37  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6072    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6072    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8196    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0321    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0321    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8196    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
  7 17  2  0  0  0  0
 10 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 10  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,140)
3457

>  <Formula> (1,140)
C25H31N5O4

>  <MolWeight> (1,140)
465.54474

>  <Cat> (1,140)
S8305

>  <Name> (1,140)
TRC051384

>  <Synonyms> (1,140)
N/A

>  <Target> (1,140)
HSP70

>  <Form> (1,140)
free base

>  <CAS> (1,140)
867164-40-7

>  <URL> (1,140)
http://www.selleckchem.com/products/trc051384.html

$$$$
Lys05.cdx
csChFnd80/08032010512D

 33 33  0  0  0  0  0  0  0  0999 V2000
    8.4392    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0765    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2889    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5014    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7138    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0765    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4392    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7138    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4392    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5014    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5014    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7138    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9262    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9262    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1387    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3511    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3511    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1387    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5635    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   17.0638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   17.0638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    7.3416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 10 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 10  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,141)
3460

>  <Formula> (1,141)
C23H26Cl5N5

>  <MolWeight> (1,141)
549.75104

>  <Cat> (1,141)
S8369

>  <Name> (1,141)
Lys05

>  <Synonyms> (1,141)
N/A

>  <Target> (1,141)
Autophagy

>  <Form> (1,141)
Trihydrochloride

>  <CAS> (1,141)
1391426-24-6

>  <URL> (1,141)
http://www.selleckchem.com/products/lys05.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.9355    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    5.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    3.9944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2347    3.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.3719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7388    1.3315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1082    1.6226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5408    2.9540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4326    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    0.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    3.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4226    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6350    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9680    0.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  1  0  0  0
 15 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 14 19  1  6  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,142)
3463

>  <Formula> (1,142)
C22H28O7

>  <MolWeight> (1,142)
404.45352

>  <Cat> (1,142)
S8558

>  <Name> (1,142)
Tofogliflozin(CSG 452)

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
hSGLT2

>  <Form> (1,142)
hydrate 

>  <CAS> (1,142)
1201913-82-7

>  <URL> (1,142)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/08032010512D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.8723    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    4.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9345    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9345    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2660    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0889    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2660    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4889    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 10 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 10  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,143)
3465

>  <Formula> (1,143)
C19H17N5O3

>  <MolWeight> (1,143)
363.36998

>  <Cat> (1,143)
S8581

>  <Name> (1,143)
Serabelisib (INK-1117,MLN-1117,TAK-117)

>  <Synonyms> (1,143)
N/A

>  <Target> (1,143)
PI3K¦Á 

>  <Form> (1,143)
Free base

>  <CAS> (1,143)
1268454-23-4

>  <URL> (1,143)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/08032010512D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,144)
3467

>  <Formula> (1,144)
C2HCl2NaO2

>  <MolWeight> (1,144)
150.92391

>  <Cat> (1,144)
S8615

>  <Name> (1,144)
Sodium dichloroacetate (DCA)

>  <Synonyms> (1,144)
bichloroacetic acid, BCA

>  <Target> (1,144)
PDK

>  <Form> (1,144)
sodium salt

>  <CAS> (1,144)
2156-56-1

>  <URL> (1,144)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
HJC0152.cdx
csChFnd80/08032010512D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.8751    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    8.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1751    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1138    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,145)
3469

>  <Formula> (1,145)
C15H14Cl3N3O4

>  <MolWeight> (1,145)
406.64836

>  <Cat> (1,145)
S8561

>  <Name> (1,145)
HJC0152

>  <Synonyms> (1,145)
N/A

>  <Target> (1,145)
STAT3

>  <Form> (1,145)
hydrochloride

>  <CAS> (1,145)
1420290-99-8

>  <URL> (1,145)
http://www.selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.3451    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    9.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7699   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948   10.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1326    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 21 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,146)
3470

>  <Formula> (1,146)
C14H11ClN6O3

>  <MolWeight> (1,146)
346.72854

>  <Cat> (1,146)
S8596

>  <Name> (1,146)
Autophinib

>  <Synonyms> (1,146)
N/A

>  <Target> (1,146)
autophagy

>  <Form> (1,146)
free base

>  <CAS> (1,146)
1644443-47-9

>  <URL> (1,146)
http://www.selleckchem.com/products/autophinib.html

$$$$
LW 6.cdx
csChFnd80/08032010512D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.9683    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    1.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669    2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    3.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    2.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2666    4.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2643    2.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6669    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7683    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4669    2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7648    3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4648    4.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7644    6.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8641    4.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5649    6.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    3.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    2.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  7  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,147)
3472

>  <Formula> (1,147)
C26H29NO5

>  <MolWeight> (1,147)
435.51216

>  <Cat> (1,147)
S8441

>  <Name> (1,147)
LW 6

>  <Synonyms> (1,147)
N/A

>  <Target> (1,147)
HIF-1¦Á

>  <Form> (1,147)
free base

>  <CAS> (1,147)
934593-90-5

>  <URL> (1,147)
http://www.selleckchem.com/products/lw-6.html

$$$$
Tucidinostat (Chidamide).cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 13 22  2  0  0  0  0
  9 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  9  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,148)
3479

>  <Formula> (1,148)
C22H19FN4O2

>  <MolWeight> (1,148)
390.4102632

>  <Cat> (1,148)
S8567

>  <Name> (1,148)
Tucidinostat (Chidamide)

>  <Synonyms> (1,148)
HBI-8000, CS-055

>  <Target> (1,148)
HDAC3,HDAC10,HDAC1,HDAC2 

>  <Form> (1,148)
free base

>  <CAS> (1,148)
743420-02-2

>  <URL> (1,148)
http://www.selleckchem.com/products/tucidinostat-chidamide.html

$$$$
3-TYP.cdx
csChFnd80/08032010512D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.4282    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,149)
3482

>  <Formula> (1,149)
C7H6N4

>  <MolWeight> (1,149)
146.14934

>  <Cat> (1,149)
S8628

>  <Name> (1,149)
3-TYP

>  <Synonyms> (1,149)
3-(1H-1,2,3-triazol-4-yl) pyridine

>  <Target> (1,149)
SIRT3,SIRT1,SIRT2

>  <Form> (1,149)
free base

>  <CAS> (1,149)
120241-79-4

>  <URL> (1,149)
http://www.selleckchem.com/products/3-typ.html

$$$$
PF-06726304.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    6.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
  6 23  1  0  0  0  0
  3 24  1  0  0  0  0
 11 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 11  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,150)
3483

>  <Formula> (1,150)
C22H21Cl2N3O3

>  <MolWeight> (1,150)
446.32644

>  <Cat> (1,150)
S8494

>  <Name> (1,150)
PF-06726304

>  <Synonyms> (1,150)
PF-6726304

>  <Target> (1,150)
Ezh2 (wild-type),EZH2 Y641N

>  <Form> (1,150)
free base

>  <CAS> (1,150)
1616287-82-1

>  <URL> (1,150)
http://www.selleckchem.com/products/pf-06726304.html

$$$$
ROC-325.cdx
csChFnd80/08032010512D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,151)
3485

>  <Formula> (1,151)
C28H27ClN4OS

>  <MolWeight> (1,151)
503.05818

>  <Cat> (1,151)
S8527

>  <Name> (1,151)
ROC-325

>  <Synonyms> (1,151)
N/A

>  <Target> (1,151)
Autophagy

>  <Form> (1,151)
free base

>  <CAS> (1,151)
1859141-26-6

>  <URL> (1,151)
http://www.selleckchem.com/products/roc-325.html

$$$$
LY3214996.cdx
csChFnd80/08032010512D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.3152    2.3111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108    1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    2.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    3.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    3.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    4.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    5.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    2.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218    1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292    3.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2785    3.5265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796    1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7816    2.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9371    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1757    2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8778    3.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2672    3.6895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3542    4.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1446    4.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9577    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3655    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0683    3.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3674    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9671    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    6.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    7.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    8.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    7.2236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 20  1  0  0  0  0
  8 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31  8  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,152)
3487

>  <Formula> (1,152)
C22H27N7O2S

>  <MolWeight> (1,152)
453.56048

>  <Cat> (1,152)
S8534

>  <Name> (1,152)
LY3214996

>  <Synonyms> (1,152)
N/A

>  <Target> (1,152)
ERK1,ERK2

>  <Form> (1,152)
free base

>  <CAS> (1,152)
1951483-29-6

>  <URL> (1,152)
http://www.selleckchem.com/products/ly3214996.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/08032010512D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926    0.7480    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
A    6
?0.5H2SO4?
M  END
>  <Mol_ID> (1,153)
3491

>  <Formula> (1,153)
C2H6N2RS

>  <MolWeight> (1,153)
90.14744

>  <Cat> (1,153)
S3631

>  <Name> (1,153)
(S)-Methylisothiourea sulfate

>  <Synonyms> (1,153)
N/A

>  <Target> (1,153)
iNOS

>  <Form> (1,153)
sulfate

>  <CAS> (1,153)
867-44-7

>  <URL> (1,153)
http://www.selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.9140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 11  1  0  0  0  0
 12 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,154)
3492

>  <Formula> (1,154)
C20H18N4O2S2

>  <MolWeight> (1,154)
410.51252

>  <Cat> (1,154)
S8588

>  <Name> (1,154)
ACSS2 inhibitor

>  <Synonyms> (1,154)
N/A

>  <Target> (1,154)
ACSS2

>  <Form> (1,154)
free base

>  <CAS> (1,154)
508186-14-9

>  <URL> (1,154)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/08032010512D

 17 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   19.2304   15.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5082   15.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3693    5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471    5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0915    5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,155)
3493

>  <Formula> (1,155)
C3H17Na2O11P

>  <MolWeight> (1,155)
306.113781

>  <Cat> (1,155)
S3620

>  <Name> (1,155)
¦Â-Glycerophosphate sodium salt hydrate

>  <Synonyms> (1,155)
N/A

>  <Target> (1,155)
phosphotase

>  <Form> (1,155)
sodium salt hydrate

>  <CAS> (1,155)
13408-09-8

>  <URL> (1,155)
http://www.selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

$$$$
PF-06409577.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    4.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,156)
3494

>  <Formula> (1,156)
C19H16ClNO3

>  <MolWeight> (1,156)
341.78824

>  <Cat> (1,156)
S8335

>  <Name> (1,156)
PF-06409577

>  <Synonyms> (1,156)
N/A

>  <Target> (1,156)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (1,156)
free base

>  <CAS> (1,156)
1467057-23-3

>  <URL> (1,156)
http://www.selleckchem.com/products/pf-06409577.html

$$$$
S3669 Carmustine.cdx
csChFnd80/08032010512D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,157)
3504

>  <Formula> (1,157)
C5H9Cl2N3O2

>  <MolWeight> (1,157)
214.04986

>  <Cat> (1,157)
S3669

>  <Name> (1,157)
Carmustine

>  <Synonyms> (1,157)
bis-chloroethylnitrosourea, BCNU, BiCNU|

>  <Target> (1,157)
Others

>  <Form> (1,157)
free base

>  <CAS> (1,157)
154-93-8

>  <URL> (1,157)
http://www.selleckchem.com/products/carmustine.html

$$$$
LYN-1604.cdx
csChFnd80/08032010512D

 42 43  0  0  0  0  0  0  0  0999 V2000
    9.6749    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6749    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8873    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3122    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3122    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5246    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3122    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5246    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9495    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9495    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7371    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5246    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1619    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1619    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3744    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1619    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0117    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0117    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   26.9876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.9876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,158)
3508

>  <Formula> (1,158)
C33H45Cl4N3O2

>  <MolWeight> (1,158)
657.5413

>  <Cat> (1,158)
S8597

>  <Name> (1,158)
LYN-1604

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
ULK1

>  <Form> (1,158)
dihydrochloride

>  <CAS> (1,158)
2088939-99-3(free base)

>  <URL> (1,158)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
GNF-6231.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,159)
3509

>  <Formula> (1,159)
C24H25FN6O2

>  <MolWeight> (1,159)
448.4927032

>  <Cat> (1,159)
S8644

>  <Name> (1,159)
GNF-6231

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
Porcupine

>  <Form> (1,159)
free base

>  <CAS> (1,159)
1243245-18-2

>  <URL> (1,159)
http://www.selleckchem.com/products/gnf-6231.html

$$$$
ACY-738.cdx
csChFnd80/08032010512D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,160)
3510

>  <Formula> (1,160)
C14H14N4O2

>  <MolWeight> (1,160)
270.28656

>  <Cat> (1,160)
S8648

>  <Name> (1,160)
ACY-738

>  <Synonyms> (1,160)
N/A

>  <Target> (1,160)
HDAC6

>  <Form> (1,160)
free base

>  <CAS> (1,160)
1375465-91-0

>  <URL> (1,160)
http://www.selleckchem.com/products/acy-738.html

$$$$
EAD1.cdx
csChFnd80/08032010512D

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6956    5.6376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    5.3465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    6.5589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    7.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    6.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9802    5.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4108    4.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2337    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6260    3.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1954    4.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3725    5.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4489    2.1748    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6444    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0395    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6444    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6444    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4361    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8526    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,161)
3514

>  <Formula> (1,161)
C26H28Cl2F3N7O2

>  <MolWeight> (1,161)
598.4474296

>  <Cat> (1,161)
S8576

>  <Name> (1,161)
EAD1

>  <Synonyms> (1,161)
N/A

>  <Target> (1,161)
Autophagy

>  <Form> (1,161)
Trifluoroacetate

>  <CAS> (1,161)
1644388-26-0(free base)

>  <URL> (1,161)
http://www.selleckchem.com/products/ead1.html

$$$$
COTI-2.cdx
csChFnd80/08032010512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,162)
3515

>  <Formula> (1,162)
C19H22N6S

>  <MolWeight> (1,162)
366.48318

>  <Cat> (1,162)
S8580

>  <Name> (1,162)
COTI-2

>  <Synonyms> (1,162)
N/A

>  <Target> (1,162)
p53 mutants

>  <Form> (1,162)
free base

>  <CAS> (1,162)
1039455-84-9

>  <URL> (1,162)
http://www.selleckchem.com/products/coti-2.html

$$$$
FM-381.cdx
csChFnd80/08032010512D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.9819    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9890    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4139    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4067    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1908    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8927    4.1679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966    4.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9367    3.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7475    0.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5647    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7360    2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8242    5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564    6.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    7.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024    7.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    5.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1951    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1265    5.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6871    7.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3162    7.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3848    6.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    7.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103    7.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    5.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    3.9742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    6.4916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    8.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    5.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 13  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
>  <Mol_ID> (1,163)
3519

>  <Formula> (1,163)
C24H24N6O2

>  <MolWeight> (1,163)
428.48636

>  <Cat> (1,163)
S8541

>  <Name> (1,163)
FM-381

>  <Synonyms> (1,163)
N/A

>  <Target> (1,163)
JAK3

>  <Form> (1,163)
free base

>  <CAS> (1,163)
No

>  <URL> (1,163)
http://www.selleckchem.com/products/fm-381.html

$$$$
GSK3326595 (EPZ015938).cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,164)
3522

>  <Formula> (1,164)
C24H32N6O3

>  <MolWeight> (1,164)
452.54928

>  <Cat> (1,164)
S8664

>  <Name> (1,164)
GSK3326595 (EPZ015938)

>  <Synonyms> (1,164)
N/A

>  <Target> (1,164)
PRMT5

>  <Form> (1,164)
free base

>  <CAS> (1,164)
1616392-22-3

>  <URL> (1,164)
http://www.selleckchem.com/products/gsk3326595-epz015938.html

$$$$
S3614 Lupeol.cdx
csChFnd80/08032010512D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.2715    4.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2715    5.4553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0668    3.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4763    3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    6.1554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0668    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    4.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0808    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    4.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    5.4696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7619    7.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8523    5.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    3.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8810    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7334    6.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    7.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334    8.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    1.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4236    4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    9.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    3.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    1.8982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    6.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4904    4.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2 27  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  6  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  6  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,165)
3523

>  <Formula> (1,165)
C30H50O

>  <MolWeight> (1,165)
426.7174

>  <Cat> (1,165)
S3614

>  <Name> (1,165)
Lupeol

>  <Synonyms> (1,165)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (1,165)
Others

>  <Form> (1,165)
free base

>  <CAS> (1,165)
545-47-1

>  <URL> (1,165)
http://www.selleckchem.com/products/lupeol.html

$$$$
iCRT3.cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.3259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2370    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6064    0.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3697    2.8953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6939    2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5168    0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9092    1.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4786    2.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6557    3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2634    3.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8661    2.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4335    3.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,166)
3525

>  <Formula> (1,166)
C23H26N2O2S

>  <MolWeight> (1,166)
394.52974

>  <Cat> (1,166)
S8647

>  <Name> (1,166)
iCRT3

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
Wnt/¦Â-catenin

>  <Form> (1,166)
free base

>  <CAS> (1,166)
901751-47-1

>  <URL> (1,166)
http://www.selleckchem.com/products/icrt3.html

$$$$
C188-9.cdx
csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 12  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,167)
3526

>  <Formula> (1,167)
C27H21NO5S

>  <MolWeight> (1,167)
471.52434

>  <Cat> (1,167)
S8605

>  <Name> (1,167)
C188-9

>  <Synonyms> (1,167)
N/A

>  <Target> (1,167)
STAT3

>  <Form> (1,167)
free base

>  <CAS> (1,167)
432001-19-9

>  <URL> (1,167)
http://www.selleckchem.com/products/c188-9.html

$$$$
OSS_128167.cdx
csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,168)
3530

>  <Formula> (1,168)
C19H14N2O6

>  <MolWeight> (1,168)
366.32426

>  <Cat> (1,168)
S8627

>  <Name> (1,168)
OSS-128167

>  <Synonyms> (1,168)
SIRT6-IN-1

>  <Target> (1,168)
SIRT6,SIRT1,SIRT2

>  <Form> (1,168)
free base

>  <CAS> (1,168)
887686-02-4

>  <URL> (1,168)
http://www.selleckchem.com/products/oss-128167.html

$$$$
S3793 Phytic acid.cdx
csChFnd80/08032010512D

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.1578    6.0510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579    4.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578    7.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3703    5.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    6.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    4.8385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3813    3.6649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3726    6.0360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9949    3.6406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0813    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919    6.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0726    7.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2949    2.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    2.4524    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    7.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718    8.4623    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    1.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8886    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    3.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    7.2453    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6718    9.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    9.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585    7.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.6466    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    0.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    1.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    7.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    8.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    5.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    2.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  1  0  0  0  0
 11 16  1  1  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  2  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  2  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,169)
3531

>  <Formula> (1,169)
C6H18O24P6

>  <MolWeight> (1,169)
660.035286

>  <Cat> (1,169)
S3793

>  <Name> (1,169)
Phytic acid

>  <Synonyms> (1,169)
inositol polyphosphate, inositol hexakisphosphate

>  <Target> (1,169)
Others

>  <Form> (1,169)
free base

>  <CAS> (1,169)
83-86-3

>  <URL> (1,169)
http://www.selleckchem.com/products/phytic-acid.html

$$$$
S3681.cdx
csChFnd80/08032010512D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.1163    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    1.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    2.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6876    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    5.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9258    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1595    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    2.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5979    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7836    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0076    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2028    2.1107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4460    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1929    0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6314    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8651    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3036    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 14  1  6  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,170)
3535

>  <Formula> (1,170)
C31H52O3

>  <MolWeight> (1,170)
472.74278

>  <Cat> (1,170)
S3681

>  <Name> (1,170)
Vitamin E Acetate

>  <Synonyms> (1,170)
Tocopherol acetate

>  <Target> (1,170)
Others

>  <Form> (1,170)
free base

>  <CAS> (1,170)
58-95-7

>  <URL> (1,170)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/08032010512D

 12 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,171)
3541

>  <Formula> (1,171)
C7H14N2O3

>  <MolWeight> (1,171)
174.19766

>  <Cat> (1,171)
S3852

>  <Name> (1,171)
L-Theanine

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
Others

>  <Form> (1,171)
free base

>  <CAS> (1,171)
3081-61-6

>  <URL> (1,171)
http://www.selleckchem.com/products/l-theanine.html

$$$$
S5144 Neferine.cdx
csChFnd80/08032010512D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 29  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,172)
3543

>  <Formula> (1,172)
C38H44N2O6

>  <MolWeight> (1,172)
624.76576

>  <Cat> (1,172)
S5144

>  <Name> (1,172)
Neferine

>  <Synonyms> (1,172)
(R)-1,2-Dimethoxyaporphine

>  <Target> (1,172)
Others

>  <Form> (1,172)
free base

>  <CAS> (1,172)
2292-16-2

>  <URL> (1,172)
http://www.selleckchem.com/products/neferine.html

$$$$
S5157 Thymol.cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,173)
3547

>  <Formula> (1,173)
C10H14O

>  <MolWeight> (1,173)
150.21756

>  <Cat> (1,173)
S5157

>  <Name> (1,173)
Thymol

>  <Synonyms> (1,173)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (1,173)
Others

>  <Form> (1,173)
free base

>  <CAS> (1,173)
89-83-8

>  <URL> (1,173)
http://www.selleckchem.com/products/thymol.html

$$$$
CA3.cdx
csChFnd80/08032010512D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.8585    5.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    4.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8654    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9978    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5649    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3673    2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8709    5.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5014    5.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.3797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    4.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    2.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6733    3.3820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0256    3.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0357    4.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3110    2.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    3.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7403    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7302    2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3679    3.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0156    4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657    0.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0784    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 19  1  0  0  0  0
  7 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,174)
3551

>  <Formula> (1,174)
C23H27N3O5S2

>  <MolWeight> (1,174)
489.60758

>  <Cat> (1,174)
S8661

>  <Name> (1,174)
CA3

>  <Synonyms> (1,174)
N/A

>  <Target> (1,174)
YAP/TEAD interaction

>  <Form> (1,174)
free base

>  <CAS> (1,174)
300802-28-2

>  <URL> (1,174)
http://www.selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.3415    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.9167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    0.6457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4971    2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297    3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9929    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6235    4.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4255    5.8526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2991    3.7718    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,175)
3552

>  <Formula> (1,175)
C19H12F5N5

>  <MolWeight> (1,175)
405.324096

>  <Cat> (1,175)
S8662

>  <Name> (1,175)
PTC-028

>  <Synonyms> (1,175)
N/A

>  <Target> (1,175)
BMI-1

>  <Form> (1,175)
free base

>  <CAS> (1,175)
1782970-28-8

>  <URL> (1,175)
http://www.selleckchem.com/products/ptc-028.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/08032010512D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,176)
3558

>  <Formula> (1,176)
C6H11NO2S

>  <MolWeight> (1,176)
161.22204

>  <Cat> (1,176)
S4791

>  <Name> (1,176)
S-allyl-L-cysteine

>  <Synonyms> (1,176)
S-Allylcysteine

>  <Target> (1,176)
Others

>  <Form> (1,176)
free base

>  <CAS> (1,176)
21593-77-1

>  <URL> (1,176)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5133 Sodium erythorbate.cdx
csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4641    4.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    4.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8092    3.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    5.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340    4.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,177)
3561

>  <Formula> (1,177)
C6H7NaO6

>  <MolWeight> (1,177)
198.10595

>  <Cat> (1,177)
S5133

>  <Name> (1,177)
Sodium erythorbate

>  <Synonyms> (1,177)
D-Isoascorbate, Erythorbic acid sodium salt, Araboascorbic acid monosodium salt, Erbit N, Eribate N

>  <Target> (1,177)
Others

>  <Form> (1,177)
sodium salt

>  <CAS> (1,177)
6381-77-7

>  <URL> (1,177)
http://www.selleckchem.com/products/sodium-erythorbate.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/08032010512D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,178)
3563

>  <Formula> (1,178)
C4H9NO2S

>  <MolWeight> (1,178)
135.18476

>  <Cat> (1,178)
S4786

>  <Name> (1,178)
S-Methyl-L-cysteine

>  <Synonyms> (1,178)
 S-Methylcysteine

>  <Target> (1,178)
Others

>  <Form> (1,178)
free base

>  <CAS> (1,178)
1187-84-4

>  <URL> (1,178)
http://www.selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
LLY-283.cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.5072    9.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    7.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    9.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196   10.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   10.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    9.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    8.1640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    6.8325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4116    6.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7431    4.5673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5660    5.6999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2790    4.1770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    3.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    5.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196   12.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 13 23  1  6  0  0  0
 14 24  1  6  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,179)
3566

>  <Formula> (1,179)
C17H18N4O4

>  <MolWeight> (1,179)
342.34922

>  <Cat> (1,179)
S8479

>  <Name> (1,179)
LLY-283

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
PRMT5

>  <Form> (1,179)
free base

>  <CAS> (1,179)
2040291-27-6

>  <URL> (1,179)
http://www.selleckchem.com/products/lly-283.html

$$$$
IPI-3063.cdx
csChFnd80/08032010512D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  7  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  6  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 34  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (1,180)
3567

>  <Formula> (1,180)
C25H25N7O2

>  <MolWeight> (1,180)
455.5117

>  <Cat> (1,180)
S7335

>  <Name> (1,180)
IPI-3063

>  <Synonyms> (1,180)
N/A

>  <Target> (1,180)
p110¦Ä

>  <Form> (1,180)
free base

>  <CAS> (1,180)
1425043-73-7

>  <URL> (1,180)
http://www.selleckchem.com/products/ipi-3063.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/08032010512D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,181)
3572

>  <Formula> (1,181)
C6H6O4

>  <MolWeight> (1,181)
142.10944

>  <Cat> (1,181)
S5174

>  <Name> (1,181)
Kojic acid

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
Tyrosinase

>  <Form> (1,181)
free base

>  <CAS> (1,181)
501-30-4

>  <URL> (1,181)
http://www.selleckchem.com/products/kojic-acid.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/08032010512D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.0251    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1327    2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    6.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    1.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 19 24  1  6  0  0  0
 25 26  1  0  0  0  0
  4 25  1  0  0  0  0
 27 28  1  0  0  0  0
 19 27  1  1  0  0  0
M  END
>  <Mol_ID> (1,182)
3576

>  <Formula> (1,182)
C22H20N2O4

>  <MolWeight> (1,182)
376.4052

>  <Cat> (1,182)
S5111

>  <Name> (1,182)
7-Ethylcamptothecin

>  <Synonyms> (1,182)
N/A

>  <Target> (1,182)
Others

>  <Form> (1,182)
free base

>  <CAS> (1,182)
78287-27-1

>  <URL> (1,182)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/08032010512D

 20 17  0  0  0  0  0  0  0  0999 V2000
    4.7611    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    5.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    2.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    5.0829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5143    2.5760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0767    5.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    5.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.2735    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    5.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7231    1.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2700    0.6897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3514    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    7.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5820    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9024    0.0211    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6829    0.6064    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5646    6.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 14 16  1  0  0  0  0
  5 20  1  6  0  0  0
M  END
>  <Mol_ID> (1,183)
3579

>  <Formula> (1,183)
C6H6Na3O9P

>  <MolWeight> (1,183)
322.049511

>  <Cat> (1,183)
S5115

>  <Name> (1,183)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (1,183)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (1,183)
Others

>  <Form> (1,183)
sodium salt

>  <CAS> (1,183)
66170-10-3

>  <URL> (1,183)
http://www.selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
S5116 Bilibubin.cdx
csChFnd80/08032010512D

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.5277    6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    3.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    4.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    1.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    9.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605    9.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    8.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   10.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    8.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    8.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   11.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428    9.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2017    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2831    8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504   10.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690    7.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6760    8.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826   11.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2927   12.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6151   13.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526   13.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291    5.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    4.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779    3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4436    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360    1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   12.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   13.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   13.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
 16 11  2  0  0  0  0
 15 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (1,184)
3580

>  <Formula> (1,184)
C33H36N4O6

>  <MolWeight> (1,184)
584.66214

>  <Cat> (1,184)
S5116

>  <Name> (1,184)
Bilibubin

>  <Synonyms> (1,184)
N/A

>  <Target> (1,184)
Others

>  <Form> (1,184)
free base

>  <CAS> (1,184)
635-65-4

>  <URL> (1,184)
http://www.selleckchem.com/products/bilibubin.html

$$$$
PF-06651600.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,185)
3582

>  <Formula> (1,185)
C15H19N5O

>  <MolWeight> (1,185)
285.34426

>  <Cat> (1,185)
S8538

>  <Name> (1,185)
PF-06651600

>  <Synonyms> (1,185)
N/A

>  <Target> (1,185)
JAK3 

>  <Form> (1,185)
free base

>  <CAS> (1,185)
1792180-81-4

>  <URL> (1,185)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/08032010512D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,186)
3583

>  <Formula> (1,186)
C10H12O5

>  <MolWeight> (1,186)
212.19928

>  <Cat> (1,186)
S5113

>  <Name> (1,186)
Propyl gallate

>  <Synonyms> (1,186)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (1,186)
Others

>  <Form> (1,186)
free base

>  <CAS> (1,186)
121-79-9

>  <URL> (1,186)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/08032010512D

 34 37  0  0  0  0  0  0  0  0999 V2000
    7.2561    2.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2561    4.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6329    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1047    4.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,187)
3599

>  <Formula> (1,187)
C22H24N2O8

>  <MolWeight> (1,187)
444.43456

>  <Cat> (1,187)
S5159

>  <Name> (1,187)
Doxycycline

>  <Synonyms> (1,187)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (1,187)
Antifection

>  <Form> (1,187)
free base

>  <CAS> (1,187)
564-25-0

>  <URL> (1,187)
http://www.selleckchem.com/products/doxycycline.html

$$$$
UNC0642.cdx
csChFnd80/08032010512D

 39 43  0  0  0  0  0  0  0  0999 V2000
    5.0373    4.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0956    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4650    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1650    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2282    2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.5900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    8.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,188)
3601

>  <Formula> (1,188)
C29H44F2N6O2

>  <MolWeight> (1,188)
546.6954664

>  <Cat> (1,188)
S7230

>  <Name> (1,188)
UNC0642

>  <Synonyms> (1,188)
N/A

>  <Target> (1,188)
G9a,GLP

>  <Form> (1,188)
free base

>  <CAS> (1,188)
1481677-78-4

>  <URL> (1,188)
http://www.selleckchem.com/products/unc0642.html

$$$$
NGP 555.cdx
csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8205    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.5912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    4.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9736    6.4746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    6.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0659    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6353    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7742    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5971    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0277    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8506    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5590    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1666    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  9  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,189)
3602

>  <Formula> (1,189)
C23H23FN4S

>  <MolWeight> (1,189)
406.5189232

>  <Cat> (1,189)
S8603

>  <Name> (1,189)
NGP 555

>  <Synonyms> (1,189)
N/A

>  <Target> (1,189)
¦Ã-secretase

>  <Form> (1,189)
free base

>  <CAS> (1,189)
1304630-27-0

>  <URL> (1,189)
http://www.selleckchem.com/products/npg-555.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/08032010512D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0564    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    4.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1199    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3324    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9075    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6951    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9078    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3325    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  5  4  2  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 26 15  1  0  0  0  0
 16 17  1  0  0  0  0
 29 16  1  0  0  0  0
 17 27  1  0  0  0  0
 18 26  1  0  0  0  0
 28 18  1  0  0  0  0
 19 28  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 21  1  0  0  0  0
 22 23  1  0  0  0  0
 25 22  1  0  0  0  0
 24 25  1  0  0  0  0
 27 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,190)
3604

>  <Formula> (1,190)
C25H39NO3

>  <MolWeight> (1,190)
401.58206

>  <Cat> (1,190)
S4930

>  <Name> (1,190)
Cetilistat

>  <Synonyms> (1,190)
ATL962

>  <Target> (1,190)
pancreatic lipase

>  <Form> (1,190)
free base

>  <CAS> (1,190)
282526-98-1

>  <URL> (1,190)
http://www.selleckchem.com/products/cetilistat.html

$$$$
JQ-EZ-05 (JQEZ5).cdx
csChFnd80/08032010512D

 40 44  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6760    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0454    2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 12 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  7  1  0  0  0  0
 23 26  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 30  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 39  1  0  0  0  0
 31 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,191)
3605

>  <Formula> (1,191)
C30H38N8O2

>  <MolWeight> (1,191)
542.67512

>  <Cat> (1,191)
S8607

>  <Name> (1,191)
JQ-EZ-05 (JQEZ5)

>  <Synonyms> (1,191)
N/A

>  <Target> (1,191)
EZH1,EZH2

>  <Form> (1,191)
free base

>  <CAS> (1,191)
1913252-04-6

>  <URL> (1,191)
http://www.selleckchem.com/products/jq-ez-05-jqez5.html

$$$$
2-D08.cdx
csChFnd80/08032010512D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,192)
3609

>  <Formula> (1,192)
C15H10O5

>  <MolWeight> (1,192)
270.2369

>  <Cat> (1,192)
S8696

>  <Name> (1,192)
2-D08
2-D08

>  <Synonyms> (1,192)
2',3',4'-trihydroxy flavone

>  <Target> (1,192)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (1,192)
free base

>  <CAS> (1,192)
144707-18-6

>  <URL> (1,192)
http://selleckchem.com/products/2-d08.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/08032010512D

 40 40  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    4.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6927    4.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5943    5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943    5.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2960    6.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3943    5.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960    6.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7943    5.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5943    1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943    1.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2960    2.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3943    1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7943    1.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
  4  6  1  0  0  0  0
  6  5  2  0  0  0  0
 14  5  1  0  0  0  0
 17  6  1  0  0  0  0
 13  7  2  0  0  0  0
 16  7  1  0  0  0  0
 15  8  1  0  0  0  0
  8 12  2  0  0  0  0
 11 14  2  0  0  0  0
 20 11  1  0  0  0  0
 12 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 20 17  2  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 24 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,193)
3617

>  <Formula> (1,193)
C25H27N5O10

>  <MolWeight> (1,193)
557.50938

>  <Cat> (1,193)
S5059

>  <Name> (1,193)
Pixantrone Maleate

>  <Synonyms> (1,193)
BBR-2778

>  <Target> (1,193)
Topoisomerase

>  <Form> (1,193)
dimaleate

>  <CAS> (1,193)
144675-97-8

>  <URL> (1,193)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5063 Trelagliptin succinate.cdx
csChFnd80/08032010512D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4940    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9147    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064    5.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5393    4.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311    2.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  1  0  0  0
  8  9  3  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,194)
3618

>  <Formula> (1,194)
C22H26FN5O6

>  <MolWeight> (1,194)
475.4701432

>  <Cat> (1,194)
S5063

>  <Name> (1,194)
Trelagliptin succinate

>  <Synonyms> (1,194)
N/A

>  <Target> (1,194)
DPP-4

>  <Form> (1,194)
succinate

>  <CAS> (1,194)
1029877-94-8

>  <URL> (1,194)
http://selleckchem.com/products/trelagliptin-succinate.html

$$$$
INCB39110 (Itacitinib).cdx
csChFnd80/08032010512D

 40 45  0  0  0  0  0  0  0  0999 V2000
    0.0108    2.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    5.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    6.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562    6.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    5.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    7.7696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    8.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    8.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    9.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   11.0889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    7.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027    6.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    7.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8989    8.3944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263    9.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    9.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2834    8.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1559    7.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7952    9.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6441    6.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9011    5.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4130    6.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5404    7.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0049    3.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018    4.3188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3080    3.2951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4931    2.5039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2597    5.9966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 15  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
 32 36  1  0  0  0  0
 31 40  1  0  0  0  0
 20 21  3  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,195)
3639

>  <Formula> (1,195)
C26H23F4N9O

>  <MolWeight> (1,195)
553.5141328

>  <Cat> (1,195)
S7812

>  <Name> (1,195)
Itacitinib (INCB39110)

>  <Synonyms> (1,195)
N/A

>  <Target> (1,195)
JAK

>  <Form> (1,195)
free base

>  <CAS> (1,195)
1334298-90-6

>  <URL> (1,195)
http://selleckchem.com/produ-------------------cts/itacitinib-incb39110.html

$$$$
IWP-O1.cdx
csChFnd80/08032010512D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6082    2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    2.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    4.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809    4.7791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    6.1618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791    6.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    5.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6239    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322    4.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0404    4.1457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322    6.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2486    4.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4610    4.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6735    4.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6735    6.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4610    6.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2486    6.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8817    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0941    6.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3066    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3066    8.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0941    9.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8817    8.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    6.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    5.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    3.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    3.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 13 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,196)
3642

>  <Formula> (1,196)
C26H20N6O

>  <MolWeight> (1,196)
432.4766

>  <Cat> (1,196)
S8645

>  <Name> (1,196)
IWP-O1

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
Wnt/beta-catenin

>  <Form> (1,196)
free base

>  <CAS> (1,196)
2074607-48-8

>  <URL> (1,196)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/08032010512D

 56 59  0  0  0  0  0  0  0  0999 V2000
   25.8373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144    4.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829    4.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829    3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144    2.6279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9503    2.2376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6188    2.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7959    1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6188    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9503    0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8602    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1917    3.0605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1917    4.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8602    4.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3243    5.2834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1862    4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1230    5.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8168    4.2928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8800    3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    5.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3111    1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153    3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0195    5.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    7.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0860    4.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2237    7.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6558    4.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4787    5.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6558    7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3243    6.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0869    3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1534    2.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4515    3.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.3851    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7497    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8827    1.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.2473    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6784    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1809    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0431    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   31.3253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   31.3253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  1  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  4 18  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 18 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 18  1  0  0  0  0
 28 26  1  6  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 28  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,197)
3648

>  <Formula> (1,197)
C40H52Cl2N8O6

>  <MolWeight> (1,197)
811.79688

>  <Cat> (1,197)
S5062

>  <Name> (1,197)
Daclatasvir Digydrochloride

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
HCV Protease

>  <Form> (1,197)
dihydrochloride 

>  <CAS> (1,197)
1009119-65-6

>  <URL> (1,197)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.4915    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394    3.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1394    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3137    3.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5345    4.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9367    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253    4.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335    5.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9178    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    6.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253    3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129    6.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    5.1708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3819    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2640    1.7725    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6093    0.8821    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    3.0641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    8.7114    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    6.5708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
 12  2  1  0  0  0  0
  9  3  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
 22  6  1  0  0  0  0
 23  6  1  0  0  0  0
 24  6  1  0  0  0  0
  7 18  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 20  8  2  0  0  0  0
 21 10  1  0  0  0  0
 11 19  1  0  0  0  0
 14 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 25 14  1  0  0  0  0
 15 16  1  0  0  0  0
 26 15  1  0  0  0  0
 16 17  2  0  0  0  0
 27 16  1  0  0  0  0
 19 21  1  0  0  0  0
 21 28  1  1  0  0  0
M  END
>  <Mol_ID> (1,198)
3653

>  <Formula> (1,198)
C16H15F6N5O

>  <MolWeight> (1,198)
407.3136192

>  <Cat> (1,198)
S5079

>  <Name> (1,198)
Sitagliptin

>  <Synonyms> (1,198)
MK-0431

>  <Target> (1,198)
DPP-4

>  <Form> (1,198)
free base

>  <CAS> (1,198)
486460-32-6

>  <URL> (1,198)
http://selleckchem.com/products/sitagliptin.html

$$$$
SNS-314.cdx
csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.1148    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    2.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    4.3233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    6.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    6.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    5.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226    3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    3.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026    2.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560    4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934    5.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0536    7.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650    7.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    5.6641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,199)
3670

>  <Formula> (1,199)
C18H15ClN6OS2

>  <MolWeight> (1,199)
430.9343

>  <Cat> (1,199)
S8699

>  <Name> (1,199)
SNS-314 Mesylate

>  <Synonyms> (1,199)
N/A

>  <Target> (1,199)
Aurora Kinase

>  <CAS> (1,199)
1057249-41-8

>  <URL> (1,199)
http://selleckchem.com/products/sns-314.html

$$$$
S4862 Squalene.cdx
csChFnd80/08032010512D

 30 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,200)
3671

>  <Formula> (1,200)
C30H50

>  <MolWeight> (1,200)
410.718

>  <Cat> (1,200)
S4862

>  <Name> (1,200)
Squalene

>  <Synonyms> (1,200)
Spinacene, Supraene, trans-Squalene

>  <Target> (1,200)
Others

>  <Form> (1,200)
free base

>  <CAS> (1,200)
 111-02-4

>  <URL> (1,200)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/08032010512D

 16 15  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,201)
3672

>  <Formula> (1,201)
C15H26O

>  <MolWeight> (1,201)
222.36634

>  <Cat> (1,201)
S4941

>  <Name> (1,201)
Farnesol

>  <Synonyms> (1,201)
N/A

>  <Target> (1,201)
Others

>  <Form> (1,201)
free base

>  <CAS> (1,201)
4602-84-0

>  <URL> (1,201)
http://selleckchem.com/products/farnesol.html

$$$$
S4957 Linalool.cdx
csChFnd80/08032010512D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,202)
3674

>  <Formula> (1,202)
C10H18O

>  <MolWeight> (1,202)
154.24932

>  <Cat> (1,202)
S4957

>  <Name> (1,202)
Linalool

>  <Synonyms> (1,202)
Phantol

>  <Target> (1,202)
NMDAR

>  <Form> (1,202)
free base

>  <CAS> (1,202)
78-70-6

>  <URL> (1,202)
http://selleckchem.com/products/linalool.html

$$$$
S4962 Agmatine sulfate.cdx
csChFnd80/08032010512D

 14 12  0  0  0  0  0  0  0  0999 V2000
    6.1832    0.9899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,203)
3684

>  <Formula> (1,203)
C5H16N4O4S

>  <MolWeight> (1,203)
228.26994

>  <Cat> (1,203)
S4962

>  <Name> (1,203)
Agmatine sulfate

>  <Synonyms> (1,203)
N/A

>  <Target> (1,203)
NOS

>  <CAS> (1,203)
2482-00-0

>  <URL> (1,203)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/08032010512D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    9.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   10.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 12 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 12  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,204)
3686

>  <Formula> (1,204)
C23H18FN5O2

>  <MolWeight> (1,204)
415.4197232

>  <Cat> (1,204)
S8672

>  <Name> (1,204)
Tenalisib (RP6530)

>  <Synonyms> (1,204)
N/A

>  <Target> (1,204)
PI3K

>  <Form> (1,204)
free base

>  <CAS> (1,204)
1639417-53-0

>  <URL> (1,204)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
AS1517499.cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,205)
3687

>  <Formula> (1,205)
C20H20ClN5O2

>  <MolWeight> (1,205)
397.8581

>  <Cat> (1,205)
S8685

>  <Name> (1,205)
AS1517499

>  <Synonyms> (1,205)
N/A

>  <Target> (1,205)
STAT

>  <Form> (1,205)
free base

>  <CAS> (1,205)
919486-40-1

>  <URL> (1,205)
http://selleckchem.com/products/as1517499.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/08032010512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.5635    5.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    4.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6268    4.4833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9350    5.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    3.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806    4.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    2.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,206)
3713

>  <Formula> (1,206)
C10H13FN2O5

>  <MolWeight> (1,206)
260.2190232

>  <Cat> (1,206)
S5307

>  <Name> (1,206)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Synonyms> (1,206)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Target> (1,206)
HCV Protease

>  <Form> (1,206)
free base

>  <CAS> (1,206)
863329-66-2

>  <URL> (1,206)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/08032010512D

 65 70  0  0  0  0  0  0  0  0999 V2000
    4.8501    2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    3.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.5058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    7.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    8.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    8.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    9.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   10.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   10.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7697    9.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1013    8.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    9.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925    7.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0150    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3464    5.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3868    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0958    7.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7643    8.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7183    5.8965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1510    4.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    4.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9835    5.8965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8510    6.7197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8510    8.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0631    8.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0631   10.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8510   10.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8510   12.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385   10.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385    8.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3150    6.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6062    7.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9376    8.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9781    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6869    5.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3554    5.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3093    7.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3499    6.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0587    5.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6814    7.1229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8139    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8139    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0264    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0264    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8139    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6016    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6016    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2389    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2389    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4512    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6016    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9466    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5139    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1139    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6386   13.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0634   13.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8510   13.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 20 25  1  0  0  0  0
 26 23  1  1  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 34 35  1  0  0  0  0
 36 34  1  0  0  0  0
 37 36  2  0  0  0  0
 31 37  1  0  0  0  0
 30 26  1  0  0  0  0
 29 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 40  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 44 41  1  0  0  0  0
 45 44  1  0  0  0  0
 45 46  2  0  0  0  0
 47 45  1  6  0  0  0
 48 47  1  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  0  0  0  0
 50 51  1  6  0  0  0
 52 51  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  2  0  0  0  0
 50 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 49 59  2  0  0  0  0
 48 60  1  0  0  0  0
 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 47 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
M  END
>  <Mol_ID> (1,207)
3714

>  <Formula> (1,207)
C50H67N7O8

>  <MolWeight> (1,207)
894.10908

>  <Cat> (1,207)
S5403

>  <Name> (1,207)
Ombitasvir(ABT-267)

>  <Synonyms> (1,207)
N/A

>  <Target> (1,207)
HCV Protease

>  <Form> (1,207)
free base

>  <CAS> (1,207)
1258226-87-7

>  <URL> (1,207)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/08032010512D

 56 63  0  0  0  0  0  0  0  0999 V2000
    7.6956    2.6203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9062    1.9171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1169    1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5168    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092    3.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2031    0.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795   10.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   11.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   11.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   10.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   11.0686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   12.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490   13.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   13.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4014   12.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821    7.1915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1348    7.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4919    8.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945    9.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1963   11.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8506   11.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8513   12.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1956   13.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5485   13.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5418   12.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8415    9.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1912   10.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5377   11.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5359   10.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1783    8.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8322    8.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.2563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2679    2.6280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9138    1.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2573    3.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    7.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903    9.0252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5120    7.3137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1691    6.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8906    4.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359    5.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8789    5.9573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6942    8.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2800    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366    9.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628    2.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972    3.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    5.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    7.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000    8.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4815    1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776    0.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    6.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
  2  7  2  0  0  0  0
 28 29  2  0  0  0  0
 14 15  2  0  0  0  0
 29 30  1  0  0  0  0
 15 10  1  0  0  0  0
 30 31  2  0  0  0  0
  5  4  1  0  0  0  0
 31 32  1  0  0  0  0
 13 16  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
  3  5  1  0  0  0  0
  9 17  2  0  0  0  0
  8  9  1  0  0  0  0
  1  2  1  0  0  0  0
 18 19  1  6  0  0  0
  9 10  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  1  0  0  0  0
 22 29  1  0  0  0  0
 10 11  2  0  0  0  0
  2  3  1  0  0  0  0
 22 23  2  0  0  0  0
 11 12  1  0  0  0  0
 23 24  1  0  0  0  0
  2  6  2  0  0  0  0
 24 25  2  0  0  0  0
 12 13  2  0  0  0  0
 25 26  1  0  0  0  0
  4  3  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 35 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 40  1  0  0  0  0
 40 45  1  0  0  0  0
 45 18  1  0  0  0  0
 18 46  1  0  0  0  0
 46 44  1  0  0  0  0
 39 47  1  0  0  0  0
 34 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 39  8  1  6  0  0  0
 51 52  1  0  0  0  0
 47 53  1  0  0  0  0
 52 53  1  0  0  0  0
 35 54  1  0  0  0  0
 54  1  1  0  0  0  0
 54 55  2  0  0  0  0
 44 56  1  6  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 35 36  1  6  0  0  0
M  END
>  <Mol_ID> (1,208)
3715

>  <Formula> (1,208)
C40H43N7O7S

>  <MolWeight> (1,208)
765.87712

>  <Cat> (1,208)
S5404

>  <Name> (1,208)
Paritaprevir(ABT-450)

>  <Synonyms> (1,208)
N/A

>  <Target> (1,208)
HCV Protease

>  <Form> (1,208)
free base

>  <CAS> (1,208)
1216941-48-8

>  <URL> (1,208)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S5226 L-carnosine.cdx
csChFnd80/08032010512D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.7721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288    0.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4957    1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,209)
3733

>  <Formula> (1,209)
C9H14N4O3

>  <MolWeight> (1,209)
226.23246

>  <Cat> (1,209)
S5226

>  <Name> (1,209)
L-carnosine

>  <Synonyms> (1,209)
Karnozin

>  <Target> (1,209)
Others

>  <Form> (1,209)
free base

>  <CAS> (1,209)
305-84-0

>  <URL> (1,209)
http://selleckchem.com/products/l-carnosine.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/08032010512D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,210)
3744

>  <Formula> (1,210)
C10H16N5O8P

>  <MolWeight> (1,210)
365.236501

>  <Cat> (1,210)
S5284

>  <Name> (1,210)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (1,210)
5'-Adenylic acid, 5'-AMP

>  <Target> (1,210)
AMPK

>  <Form> (1,210)
hydrate 

>  <CAS> (1,210)
18422-05-4

>  <URL> (1,210)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/08032010512D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    6.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,211)
3748

>  <Formula> (1,211)
C13H8O4

>  <MolWeight> (1,211)
228.20022

>  <Cat> (1,211)
S5312

>  <Synonyms> (1,211)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (1,211)
Autophagy

>  <Form> (1,211)
free base

>  <CAS> (1,211)
1143-70-0

>  <URL> (1,211)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5315  PRT4165.cdx
csChFnd80/08032010512D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,212)
3749

>  <Formula> (1,212)
C15H9NO2

>  <MolWeight> (1,212)
235.23746

>  <Cat> (1,212)
S5315

>  <Name> (1,212)
PRT4165

>  <Synonyms> (1,212)
N/A

>  <Target> (1,212)
E3 Ligase ,BMI-1

>  <Form> (1,212)
free base

>  <CAS> (1,212)
31083-55-3

>  <URL> (1,212)
http://selleckchem.com/products/prt4165.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/08032010512D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
 29 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 10  8  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 27 25  2  0  0  0  0
 25 24  1  0  0  0  0
 24 15  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,213)
3750

>  <Formula> (1,213)
C26H27N3O5S

>  <MolWeight> (1,213)
493.57468

>  <Cat> (1,213)
S5402

>  <Synonyms> (1,213)
N/A

>  <Target> (1,213)
HCV Protease

>  <Form> (1,213)
free base

>  <CAS> (1,213)
1132935-63-7

>  <URL> (1,213)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/08032010512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5166    5.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,214)
3757

>  <Formula> (1,214)
C12H22ClN

>  <MolWeight> (1,214)
215.76278

>  <Cat> (1,214)
S5484

>  <Name> (1,214)
Rimantadine Hydrochloride

>  <Synonyms> (1,214)
N/A

>  <Target> (1,214)
DNA/RNA Synthesis

>  <Form> (1,214)
hydrochloride 

>  <CAS> (1,214)
1501-84-4

>  <URL> (1,214)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    2.8229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    1.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    4.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,215)
3759

>  <Formula> (1,215)
C17H21N6O4P

>  <MolWeight> (1,215)
404.360201

>  <Cat> (1,215)
S5243

>  <Name> (1,215)
Ruxolitinib Phosphate

>  <Synonyms> (1,215)
INCB018424, INC424

>  <Target> (1,215)
JAK

>  <Form> (1,215)
phosphate 

>  <CAS> (1,215)
1092939-17-7

>  <URL> (1,215)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5313 SC66.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,216)
3765

>  <Formula> (1,216)
C18H16N2O

>  <MolWeight> (1,216)
276.33244

>  <Cat> (1,216)
S5313

>  <Name> (1,216)
SC66

>  <Synonyms> (1,216)
N/A

>  <Target> (1,216)
Akt

>  <Form> (1,216)
free base

>  <CAS> (1,216)
871361-88-5

>  <URL> (1,216)
http://selleckchem.com/products/sc66.html

$$$$
S5314 HTHQ.cdx
csChFnd80/08032010512D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,217)
3766

>  <Formula> (1,217)
C15H24O2

>  <MolWeight> (1,217)
236.34986

>  <Cat> (1,217)
S5314

>  <Name> (1,217)
HTHQ(1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (1,217)
N/A

>  <Target> (1,217)
Others

>  <CAS> (1,217)
148081-72-5

>  <URL> (1,217)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5317 UK 5099.cdx
csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0509    9.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    7.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    7.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   10.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290    9.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    3.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    5.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    5.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    6.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    6.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    5.7070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  6 15  1  0  0  0  0
  3  8  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,218)
3768

>  <Formula> (1,218)
C18H12N2O2

>  <MolWeight> (1,218)
288.30008

>  <Cat> (1,218)
S5317

>  <Name> (1,218)
UK 5099

>  <Synonyms> (1,218)
N/A

>  <Target> (1,218)
Others

>  <CAS> (1,218)
56396-35-1

>  <URL> (1,218)
http://selleckchem.com/products/uk5099.html

$$$$
S5318 Acacetin.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6500    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    4.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    0.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    3.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835    5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    4.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193    5.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9318    6.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470    5.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,219)
3769

>  <Formula> (1,219)
C16H12O5

>  <MolWeight> (1,219)
284.26348

>  <Cat> (1,219)
S5318

>  <Name> (1,219)
Acacetin

>  <Synonyms> (1,219)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (1,219)
Immunology & Inflammation related

>  <Form> (1,219)
free base

>  <CAS> (1,219)
480-44-4

>  <URL> (1,219)
http://selleckchem.com/products/acacetin.html

$$$$
AZD1390.cdx
csChFnd80/08032010512D

 35 39  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0145    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4451    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0527    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1160    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5486    6.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465    4.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1451    5.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3839    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 13 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  2  0  0  0  0
 23 30  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,220)
3771

>  <Formula> (1,220)
C27H32FN5O2

>  <MolWeight> (1,220)
477.5736832

>  <Cat> (1,220)
S8680

>  <Name> (1,220)
AZD1390

>  <Synonyms> (1,220)
N/A

>  <Target> (1,220)
ATM/ATR

>  <Form> (1,220)
free base

>  <CAS> (1,220)
2089288-03-7

>  <URL> (1,220)
http://selleckchem.com/products/azd1390.html

$$$$
S5250 Darunavir.cdx
csChFnd80/08032010512D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8415    5.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    6.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603    2.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2667    5.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    1.2620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1166    1.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4782    2.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    4.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4782    3.8364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9031    2.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    7.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    8.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2593    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933    1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    0.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    5.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    3.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2075    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    5.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    5.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5499    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    8.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   10.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    8.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6861    8.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423    3.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2811    0.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 14  1  2  0  0  0  0
 15  1  2  0  0  0  0
  5  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  8  1  0  0  0  0
 13  3  1  0  0  0  0
 19  3  2  0  0  0  0
  4  7  1  0  0  0  0
  6  4  1  0  0  0  0
 26  4  1  0  0  0  0
  4 39  1  1  0  0  0
 11  5  1  0  0  0  0
 18  6  1  0  0  0  0
  6 40  1  1  0  0  0
  6  9  1  0  0  0  0
  7 13  1  6  0  0  0
 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  2  0  0  0  0
 12 11  1  0  0  0  0
 11 24  1  6  0  0  0
 12 20  1  6  0  0  0
 31 16  1  0  0  0  0
 18 30  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
 23 29  2  0  0  0  0
 25 23  1  0  0  0  0
 28 23  1  0  0  0  0
 30 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 27  2  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  2  0  0  0  0
 37 33  1  0  0  0  0
 36 38  1  0  0  0  0
 38 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,221)
3776

>  <Formula> (1,221)
C27H37N3O7S

>  <MolWeight> (1,221)
547.66358

>  <Cat> (1,221)
S5250

>  <Name> (1,221)
Darunavir

>  <Synonyms> (1,221)
TMC114

>  <Target> (1,221)
HIV Protease

>  <Form> (1,221)
free base

>  <CAS> (1,221)
206361-99-1

>  <URL> (1,221)
http://selleckchem.com/products/darunavir.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/08032010512D

 19 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,222)
3785

>  <Formula> (1,222)
C9H14Cl2N6O2

>  <MolWeight> (1,222)
309.15246

>  <Cat> (1,222)
S5293

>  <Name> (1,222)
Nimustine Hydrochloride

>  <Synonyms> (1,222)
Nidran hydrochloride

>  <Target> (1,222)
DNA/RNA Synthesis

>  <Form> (1,222)
hydrochloride

>  <CAS> (1,222)
55661-38-6

>  <URL> (1,222)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/08032010512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    3.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9616    4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415    8.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   10.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,223)
3789

>  <Formula> (1,223)
C10H15N5O5

>  <MolWeight> (1,223)
285.2566

>  <Cat> (1,223)
S5297

>  <Name> (1,223)
Vidarabine monohydrate

>  <Synonyms> (1,223)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (1,223)
DNA/RNA Synthesis

>  <Form> (1,223)
hydrate 

>  <CAS> (1,223)
24356-66-9

>  <URL> (1,223)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/08032010512D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,224)
3802

>  <Formula> (1,224)
C15H26O

>  <MolWeight> (1,224)
222.36634

>  <Cat> (1,224)
S5345

>  <Name> (1,224)
Nerolidol

>  <Synonyms> (1,224)
Peruviol

>  <Target> (1,224)
Others

>  <Form> (1,224)
free base

>  <CAS> (1,224)
7212-44-4

>  <URL> (1,224)
http://selleckchem.com/products/nerolidol.html

$$$$
S5520 Phenidone.cdx
csChFnd80/08032010512D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.2221    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    5.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    6.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    7.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,225)
3822

>  <Formula> (1,225)
C9H10N2O

>  <MolWeight> (1,225)
162.1885

>  <Cat> (1,225)
S5520

>  <Name> (1,225)
Phenidone

>  <Synonyms> (1,225)
1-phenyl-3-pyrazolidinone

>  <Target> (1,225)
COX,Lipoxygenase

>  <Form> (1,225)
free base

>  <CAS> (1,225)
92-43-3

>  <URL> (1,225)
http://selleckchem.com/products/phenidone.html

$$$$
GSK'963.cdx
csChFnd80/08032010512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    4.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    4.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    5.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911    4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,226)
3823

>  <Formula> (1,226)
C14H18N2O

>  <MolWeight> (1,226)
230.30552

>  <Cat> (1,226)
S8642

>  <Name> (1,226)
GSK'963

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
NF-¦ÊB,TNF-alpha

>  <Form> (1,226)
free base

>  <CAS> (1,226)
2049868-46-2

>  <URL> (1,226)
http://selleckchem.com/products/gsk963.html

$$$$
bpV (HOpic).cdx
csChFnd80/08032010512D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5013    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    1.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    3.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2576    1.3197    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
   18.0805    2.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2576    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    4.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5740    1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2973    0.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8603    0.0561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6374    1.5568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.5711    0.8351    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,227)
3824

>  <Formula> (1,227)
C6H4K2NO8V

>  <MolWeight> (1,227)
347.23596

>  <Cat> (1,227)
S8651

>  <Name> (1,227)
bpV (HOpic)

>  <Synonyms> (1,227)
Bisperoxovanadium(HOpic)

>  <Target> (1,227)
PTEN

>  <Form> (1,227)
potassium 

>  <CAS> (1,227)
722494-26-0

>  <URL> (1,227)
http://selleckchem.com/products/bpv-hopic.html

$$$$
PK11007.cdx
csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,228)
3830

>  <Formula> (1,228)
C6H5ClN2O4S

>  <MolWeight> (1,228)
236.6329

>  <Cat> (1,228)
S8728

>  <Name> (1,228)
PK11007

>  <Synonyms> (1,228)
N/A

>  <Target> (1,228)
p53

>  <Form> (1,228)
free base

>  <CAS> (1,228)
38275-34-2

>  <URL> (1,228)
http://selleckchem.com/products/pk11007.html

$$$$
S5374 5'-Cytidylic acid.cdx
csChFnd80/08032010512D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2166    2.5112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5707    2.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5676    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9453    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    2.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2825    1.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4141    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    3.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    2.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6337    3.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    2.9027    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    4.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    1.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,229)
3880

>  <Formula> (1,229)
C9H14N3O8P

>  <MolWeight> (1,229)
323.196521

>  <Cat> (1,229)
S5374

>  <Name> (1,229)
5'-Cytidylic acid

>  <Synonyms> (1,229)
Cytidine monophosphate, Cytidine 5'-phosphate

>  <Target> (1,229)
DNA/RNA Synthesis

>  <Form> (1,229)
free base

>  <CAS> (1,229)
63-37-6 

>  <URL> (1,229)
http://selleckchem.com/products/5-cytidylic-acid.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/08032010512D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,230)
3886

>  <Formula> (1,230)
C15H10O3

>  <MolWeight> (1,230)
238.2381

>  <Cat> (1,230)
S5380

>  <Name> (1,230)
7-Hydroxyflavone

>  <Synonyms> (1,230)
N/A

>  <Form> (1,230)
free base

>  <CAS> (1,230)
6665-86-7 

>  <URL> (1,230)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/08032010512D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6136    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   10.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   12.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.2592    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.9406    3.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    1.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6574    2.5305    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0975    3.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.9706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7063    3.9704    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8630    5.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,231)
3890

>  <Formula> (1,231)
C9H12N2Na3O15P3

>  <MolWeight> (1,231)
550.086573

>  <Cat> (1,231)
S5384

>  <Name> (1,231)
UTP, Trisodium Salt

>  <Synonyms> (1,231)
N/A

>  <Target> (1,231)
DNA/RNA Synthesis

>  <Form> (1,231)
Trisodium salt

>  <CAS> (1,231)
19817-92-6 

>  <URL> (1,231)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4254    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,232)
3901

>  <Formula> (1,232)
C8H8O3

>  <MolWeight> (1,232)
152.14732

>  <Cat> (1,232)
S5425

>  <Name> (1,232)
Phenylglyoxal hydrate

>  <Synonyms> (1,232)
1-Phenylethanedione hydrate

>  <Target> (1,232)
Dehydrogenase

>  <Form> (1,232)
free base

>  <CAS> (1,232)
1075-06-5

>  <URL> (1,232)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/08032010512D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,233)
3913

>  <Formula> (1,233)
C12H9ClO2S

>  <MolWeight> (1,233)
252.71666

>  <Cat> (1,233)
S5438

>  <Name> (1,233)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (1,233)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (1,233)
HDAC

>  <Form> (1,233)
free base

>  <CAS> (1,233)
1623-93-4

>  <URL> (1,233)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/08032010512D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6292    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    0.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8093    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,234)
3914

>  <Formula> (1,234)
C8H6BrN

>  <MolWeight> (1,234)
196.04394

>  <Cat> (1,234)
S5439

>  <Name> (1,234)
5-Bromoindole

>  <Synonyms> (1,234)
N/A

>  <Target> (1,234)
GSK-3

>  <Form> (1,234)
free base

>  <CAS> (1,234)
10075-50-0

>  <URL> (1,234)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/08032010512D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    2.5311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,235)
3915

>  <Formula> (1,235)
C20H19NO8S

>  <MolWeight> (1,235)
433.43176

>  <Cat> (1,235)
S5440

>  <Name> (1,235)
Berberine Sulfate

>  <Synonyms> (1,235)
Umbellatine Sulfate

>  <Target> (1,235)
Anti-infection

>  <Form> (1,235)
sulfate 

>  <CAS> (1,235)
633-66-9

>  <URL> (1,235)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5445 AMI-1, free acid.cdx
csChFnd80/08032010512D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8451    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    1.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    5.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    3.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3353    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5483    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    4.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5483    3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7604    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7606    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9730    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9729    3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7606    5.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1854    1.2169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3978    0.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4850    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8850    2.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,236)
3918

>  <Formula> (1,236)
C21H16N2O9S2

>  <MolWeight> (1,236)
504.48974

>  <Cat> (1,236)
S5445

>  <Name> (1,236)
AMI-1, free acid

>  <Synonyms> (1,236)
N/A

>  <Target> (1,236)
Histone Methyltransferase

>  <Form> (1,236)
free base

>  <CAS> (1,236)
134-47-4

>  <URL> (1,236)
http://selleckchem.com/products/ami-1-free-acid.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/08032010512D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.5219    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698    2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    4.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,237)
3919

>  <Formula> (1,237)
C11H12O4

>  <MolWeight> (1,237)
208.21058

>  <Cat> (1,237)
S5451

>  <Name> (1,237)
Ferulic acid methyl ester

>  <Synonyms> (1,237)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (1,237)
Immunology & Inflammation related

>  <Form> (1,237)
free base

>  <CAS> (1,237)
149567

>  <URL> (1,237)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2600    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
 25 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,238)
3921

>  <Formula> (1,238)
C21H20O12

>  <MolWeight> (1,238)
464.3763

>  <Cat> (1,238)
S5453

>  <Name> (1,238)
Hyperoside

>  <Synonyms> (1,238)
Hyperin, Quercetin 3-galactoside

>  <Target> (1,238)
Others

>  <Form> (1,238)
free base

>  <CAS> (1,238)
482-36-0

>  <URL> (1,238)
http://selleckchem.com/products/hyperoside.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/08032010512D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 18  1  1  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  6  0  0  0
 26 29  1  0  0  0  0
 26 30  1  1  0  0  0
 27 31  1  1  0  0  0
 27 29  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,239)
3925

>  <Formula> (1,239)
C22H26O11

>  <MolWeight> (1,239)
466.43524

>  <Cat> (1,239)
S5457

>  <Name> (1,239)
Curculigoside

>  <Synonyms> (1,239)
Curculigoside A

>  <Target> (1,239)
Immunology & Inflammation related

>  <Form> (1,239)
free base

>  <CAS> (1,239)
85643-19-2

>  <URL> (1,239)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/08032010512D

 44 47  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258    7.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1259    6.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    3.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.2081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2685    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2685    2.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4837    1.3968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6956    2.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9036    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002   10.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3387    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5510    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7635    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9759    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    6.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886    8.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9782    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6138    8.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6133    5.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 20  1  6  0  0  0
 17 20  1  1  0  0  0
 31 32  1  0  0  0  0
 15 31  1  1  0  0  0
 18 33  1  6  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 36 37  1  0  0  0  0
 19 34  1  1  0  0  0
 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (1,240)
3926

>  <Formula> (1,240)
C29H36O15

>  <MolWeight> (1,240)
624.58714

>  <Cat> (1,240)
S5458

>  <Name> (1,240)
Verbascoside

>  <Synonyms> (1,240)
Acteoside, Kusaginin

>  <Target> (1,240)
Immunology & Inflammation related

>  <Form> (1,240)
free base

>  <CAS> (1,240)
61276-17-3

>  <URL> (1,240)
http://selleckchem.com/products/verbascoside.html

$$$$
S5460 Vitexin-2-O-rhaMnoside.cdx
csChFnd80/08032010512D

 41 45  0  0  0  0  0  0  0  0999 V2000
    7.2666    6.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    5.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    7.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    5.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    4.1955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6917    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    8.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6917    3.4954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2666    3.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6917    7.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9000    5.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    7.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    9.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    9.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    5.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9000    4.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6917    2.0953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2666    2.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    6.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    1.3952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9000    1.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1084    3.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3195    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1086    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5319    3.5017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3195    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3221    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5337    2.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7403    4.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3221    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7420    1.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  1  6  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 32 18  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  1  0  0  0
 20 23  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  6  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (1,241)
3928

>  <Formula> (1,241)
C27H30O14

>  <MolWeight> (1,241)
578.5187

>  <Cat> (1,241)
S5460

>  <Name> (1,241)
Vitexin-2-O-rhaMnoside

>  <Synonyms> (1,241)
2''-O-Rhamnosylvitexin, Apigenin-8-C-glucoside

>  <Target> (1,241)
Others

>  <Form> (1,241)
free base

>  <CAS> (1,241)
64820-99-1

>  <URL> (1,241)
http://selleckchem.com/products/vitexin-2-o-rhamnoside.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1572    4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9417    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3787    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9821    5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2093    6.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  2  0  0  0  0
  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,242)
3932

>  <Formula> (1,242)
C20H16O5

>  <MolWeight> (1,242)
336.33804

>  <Cat> (1,242)
S5464

>  <Name> (1,242)
Psoralidin

>  <Synonyms> (1,242)
N/A

>  <Target> (1,242)
Estrogen/progestogen Receptor

>  <Form> (1,242)
free base

>  <CAS> (1,242)
18642-23-4

>  <URL> (1,242)
http://selleckchem.com/products/psoralidin.html

$$$$
S5465 Morroniside.cdx
csChFnd80/08032010512D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 14  7  1  1  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  6  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  1  0  0  0
 22 24  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,243)
3933

>  <Formula> (1,243)
C17H26O11

>  <MolWeight> (1,243)
406.38174

>  <Cat> (1,243)
S5465

>  <Name> (1,243)
Morroniside

>  <Synonyms> (1,243)
N/A

>  <Target> (1,243)
Others

>  <Form> (1,243)
free base

>  <CAS> (1,243)
25406-64-8

>  <URL> (1,243)
http://selleckchem.com/products/morroniside.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/08032010512D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6391    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    3.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    6.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7064    0.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,244)
3949

>  <Formula> (1,244)
C14H8O9

>  <MolWeight> (1,244)
320.20792

>  <Cat> (1,244)
S5516

>  <Name> (1,244)
Ellagic Acid hydrate

>  <Synonyms> (1,244)
N/A

>  <Target> (1,244)
Casein Kinase

>  <Form> (1,244)
monohydrate 

>  <CAS> (1,244)
 314041-08-2

>  <URL> (1,244)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5529 Galangin.cdx
csChFnd80/08032010512D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    4.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6858    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,245)
3959

>  <Formula> (1,245)
C15H10O5

>  <MolWeight> (1,245)
270.2369

>  <Cat> (1,245)
S5529

>  <Name> (1,245)
Galangin

>  <Synonyms> (1,245)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (1,245)
P450 (e.g. CYP17)

>  <Form> (1,245)
free base

>  <CAS> (1,245)
548-83-4

>  <URL> (1,245)
http://selleckchem.com/products/galangin.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/08032010512D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,246)
3966

>  <Formula> (1,246)
C3H7NO3

>  <MolWeight> (1,246)
105.09258

>  <Cat> (1,246)
S5545

>  <Name> (1,246)
DL-Serine

>  <Synonyms> (1,246)
N/A

>  <Target> (1,246)
PKM

>  <CAS> (1,246)
302-84-1

>  <URL> (1,246)
http://selleckchem.com/products/dl-serine.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/08032010512D

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.0204    0.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3892    0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0912    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1558    2.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8787    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663    2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491    4.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    4.9640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    4.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    4.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    5.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    7.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    7.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518    9.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    9.3866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    8.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    2.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    4.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9009    2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   10.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   10.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 13 23  2  0  0  0  0
 16 24  2  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 31  1  0  0  0  0
 21 32  2  0  0  0  0
 21 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,247)
3970

>  <Formula> (1,247)
C24H26N4O5S

>  <MolWeight> (1,247)
482.55204

>  <Cat> (1,247)
S5552

>  <Name> (1,247)
Amenamevir

>  <Synonyms> (1,247)
ASP2151

>  <Form> (1,247)
free base

>  <CAS> (1,247)
841301-32-4

>  <URL> (1,247)
http://selleckchem.com/products/amenamevir.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/08032010512D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (1,248)
3991

>  <Formula> (1,248)
C9H14ClN3O5

>  <MolWeight> (1,248)
279.67756

>  <Cat> (1,248)
S5582

>  <Name> (1,248)
Cytarabine hydrochloride

>  <Synonyms> (1,248)
N/A

>  <Target> (1,248)
DNA/RNA Synthesis

>  <Form> (1,248)
hydrochloride 

>  <CAS> (1,248)
69-74-9

>  <URL> (1,248)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5590 Camphene.cdx
csChFnd80/08032010512D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.2366    3.4630    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4451    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    4.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    2.0249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,249)
3998

>  <Formula> (1,249)
C10H16

>  <MolWeight> (1,249)
136.23404

>  <Cat> (1,249)
S5590

>  <Name> (1,249)
Camphene

>  <Synonyms> (1,249)
N/A

>  <Target> (1,249)
Others

>  <Form> (1,249)
free base

>  <CAS> (1,249)
79-92-5

>  <URL> (1,249)
http://selleckchem.com/products/camphene.html

$$$$
UM-164.cdx
csChFnd80/08032010512D

 45 49  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    7.0724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    8.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    9.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    9.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    7.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1305    9.0991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770    6.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5228    8.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    7.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4846    7.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3075    8.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7380    9.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3457   10.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0540    6.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7763   11.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4463    6.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0157    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2692    7.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1928    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7623    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1546    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9775    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4081    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9394    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5088    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5470    1.4253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9494    0.2890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 30 34  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39  7  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 43  1  0  0  0  0
 34 44  1  0  0  0  0
 34 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,250)
4016

>  <Formula> (1,250)
C30H31F3N8O3S

>  <MolWeight> (1,250)
640.6791496

>  <Cat> (1,250)
S8706

>  <Name> (1,250)
UM-164

>  <Synonyms> (1,250)
N/A

>  <Target> (1,250)
Src,p38 MAPK

>  <Form> (1,250)
free base

>  <CAS> (1,250)
903564-48-7

>  <URL> (1,250)
http://selleckchem.com/products/um-164.html

$$$$

csChFnd80/08032010512D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
 18  1  1  0  0  0  0
  2  7  2  0  0  0  0
 21  2  1  0  0  0  0
  2  4  1  0  0  0  0
 13  3  1  0  0  0  0
 22  3  1  0  0  0  0
  4 12  2  0  0  0  0
 23  4  1  0  0  0  0
  5  9  1  0  0  0  0
  8  5  1  0  0  0  0
 14  6  2  0  0  0  0
  7 15  1  0  0  0  0
 10  8  2  0  0  0  0
 19  8  1  0  0  0  0
  9 20  1  0  0  0  0
 11  9  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 14  1  0  0  0  0
 24 14  1  0  0  0  0
 15 25  1  0  0  0  0
 16 15  2  0  0  0  0
 26 18  1  0  0  0  0
 25 19  1  0  0  0  0
 20 24  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,251)
4017

>  <Formula> (1,251)
C21H24O6

>  <MolWeight> (1,251)
372.41166

>  <Cat> (1,251)
S3917

>  <Name> (1,251)
Tetrahydrocurcumin

>  <Synonyms> (1,251)
Tetrahydrodiferuloylmethane

>  <Target> (1,251)
others

>  <CAS> (1,251)
36062-04-1

>  <URL> (1,251)
http://selleckchem.com/products/.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/08032010512D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3536    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7798    6.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    4.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    8.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    7.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    8.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    6.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,252)
4018

>  <Formula> (1,252)
C20H18O6

>  <MolWeight> (1,252)
354.35332

>  <Cat> (1,252)
S3934

>  <Name> (1,252)
Acetyl Resveratrol

>  <Synonyms> (1,252)
N/A

>  <Target> (1,252)
Sirt12

>  <Form> (1,252)
free base

>  <CAS> (1,252)
42206-94-0

>  <URL> (1,252)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/08032010512D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0557    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    4.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    6.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    7.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    4.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    7.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061    4.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    0.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  6 15  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,253)
4021

>  <Formula> (1,253)
C16H16O3

>  <MolWeight> (1,253)
256.29644

>  <Cat> (1,253)
S3937

>  <Name> (1,253)
Pterostilbene

>  <Synonyms> (1,253)
N/A

>  <Target> (1,253)
autophagy

>  <Form> (1,253)
free base

>  <CAS> (1,253)
537-42-8

>  <URL> (1,253)
http://selleckchem.com/products/.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/08032010512D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,254)
4043

>  <Formula> (1,254)
C14H19NO

>  <MolWeight> (1,254)
217.30676

>  <Cat> (1,254)
S5369

>  <Name> (1,254)
Ethoxyquin

>  <Form> (1,254)
free base

>  <CAS> (1,254)
91-53-2

$$$$
S5388 Betrixaban.cdx
csChFnd80/08032010512D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.7073    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    4.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7091    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    7.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    6.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    8.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0663    4.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.9023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    2.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9201    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1319    4.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3448    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5612    4.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7718    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7718    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    7.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3442    6.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9844    7.0046    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9201    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    6.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 21 30  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,255)
4045

>  <Formula> (1,255)
C23H22ClN5O3

>  <MolWeight> (1,255)
451.90548

>  <Cat> (1,255)
S5388

>  <Name> (1,255)
Betrixaban

>  <Synonyms> (1,255)
PRT054021

>  <Target> (1,255)
factor Xa(fXa)

>  <Form> (1,255)
free base

>  <CAS> (1,255)
330942-05-7

>  <URL> (1,255)
http://selleckchem.com/products/.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/08032010512D

 40 41  0  0  0  0  0  0  0  0999 V2000
    9.7129    2.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    2.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    4.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683    6.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    8.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    7.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    4.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    4.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.9051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.8048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9264    4.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    4.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    4.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7809    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7809    6.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5687    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3519    6.3055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9942    7.0086    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9264    6.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5286    4.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5286    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    4.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    6.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9465    4.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    0.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9465    2.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 21 30  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,256)
4046

>  <Formula> (1,256)
C27H26ClN5O7

>  <MolWeight> (1,256)
567.97764

>  <Cat> (1,256)
S5389

>  <Name> (1,256)
Betrixaban maleate

>  <Synonyms> (1,256)
N/A

>  <Target> (1,256)
factor Xa?(fXa)

>  <Form> (1,256)
maleate

>  <CAS> (1,256)
936539-80-9

>  <URL> (1,256)
http://selleckchem.com/products/.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/08032010512D

 60 67  0  0  0  0  0  0  0  0999 V2000
   10.9171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4484    2.0764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2327    2.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2269    4.1853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4470    4.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6735    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    2.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5357    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5282    4.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    4.8828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0977    4.1769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1053    2.7703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3283    2.0697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9768    4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9768    2.7759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1369    2.1061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1369    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3043    4.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2949    2.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4558    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6260    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4673    4.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6276    4.1107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6498    6.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4731    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8102    6.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7887    4.7705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9371    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1143    4.7334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9800    6.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1335    6.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3072    6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3380    8.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1844    8.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0004    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7562    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7591    7.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5031    4.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4261    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3237    4.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6130    5.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2911    5.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    4.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8771    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4707    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7815    3.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2987    1.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    1.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4596    3.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9097    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    7.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 32 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
  6  9  1  1  0  0  0
  2  7  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
  4 10  1  1  0  0  0
  3  4  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 11  1  6  0  0  0
 21 42  1  1  0  0  0
  4  5  1  0  0  0  0
 36 43  1  1  0  0  0
 20 23  1  0  0  0  0
 32 44  1  1  0  0  0
 21 22  1  0  0  0  0
 37 45  1  1  0  0  0
 22 25  1  0  0  0  0
 35 46  1  1  0  0  0
 24 23  1  0  0  0  0
 29 47  1  1  0  0  0
 24 25  1  0  0  0  0
 24 48  1  1  0  0  0
 42 14  1  0  0  0  0
  2 12  1  6  0  0  0
 16 49  1  1  0  0  0
  5  6  1  0  0  0  0
 17 50  1  1  0  0  0
 18 13  1  1  0  0  0
  2 13  1  0  0  0  0
 40 51  1  0  0  0  0
 14 15  1  0  0  0  0
 40 52  1  0  0  0  0
 44 45  1  0  0  0  0
 24 28  1  0  0  0  0
 22 53  1  0  0  0  0
 25 26  1  0  0  0  0
 33 54  1  6  0  0  0
 26 27  1  0  0  0  0
 25 55  1  6  0  0  0
 27 29  1  0  0  0  0
 19 56  1  6  0  0  0
 28 29  1  0  0  0  0
 14 57  1  6  0  0  0
  6  7  1  0  0  0  0
 28 58  1  6  0  0  0
 53  1  1  0  0  0  0
 22 59  1  1  0  0  0
  3  8  1  6  0  0  0
  9 60  1  0  0  0  0
M  END
>  <Mol_ID> (1,257)
4056

>  <Formula> (1,257)
C42H68O13

>  <MolWeight> (1,257)
780.98152

>  <Cat> (1,257)
S5466

>  <Name> (1,257)
Saikosaponin A

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
NF-¦ÊB

>  <Form> (1,257)
free base

>  <CAS> (1,257)
20736-09-8

>  <URL> (1,257)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/08032010512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3410    2.2305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    3.1246    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2395    1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    4.2571    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,258)
4059

>  <Formula> (1,258)
C10H7N3O4S

>  <MolWeight> (1,258)
265.24528

>  <Cat> (1,258)
S5394

>  <Name> (1,258)
 Tizoxanide

>  <Target> (1,258)
HCV Protease

>  <Form> (1,258)
free base

>  <CAS> (1,258)
173903-47-4

>  <URL> (1,258)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/08032010512D

 59 64  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    4.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670    2.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    4.9591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7728    4.9834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0555    4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4423    4.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7481    2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    2.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1920    2.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9500    5.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4994    5.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4105    6.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0873    6.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    6.4107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3452    6.3864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6038    2.6126    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   20.5385    2.1045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    2.1045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2246    3.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2975    3.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8212    2.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6766    2.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0710    7.4993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511    7.6203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3289    2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2167    5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811    5.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7481    4.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    4.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9577    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4016    7.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1672    2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9577    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0547    6.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3705    6.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0547    8.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4011    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4336    8.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4336    6.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9917    6.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1594    7.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4011    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  1  0  0  0
 14  1  1  0  0  0  0
  6  2  1  6  0  0  0
  3  2  1  0  0  0  0
 13  2  1  0  0  0  0
 12  3  1  0  0  0  0
 24  3  2  0  0  0  0
 11  4  1  0  0  0  0
 25  4  2  0  0  0  0
  7  5  1  0  0  0  0
 15  5  1  0  0  0  0
  6  8  1  0  0  0  0
 16  6  1  0  0  0  0
 23  7  1  0  0  0  0
 30  7  2  0  0  0  0
  8 22  1  0  0  0  0
 31  8  2  0  0  0  0
  9 21  1  0  0  0  0
 33  9  2  0  0  0  0
 35  9  1  0  0  0  0
 10 20  1  0  0  0  0
 32 10  2  0  0  0  0
 34 10  1  0  0  0  0
 28 11  1  0  0  0  0
 11 38  1  6  0  0  0
 29 12  1  0  0  0  0
 12 39  1  1  0  0  0
 13 18  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 17 27  1  1  0  0  0
 18 26  1  6  0  0  0
 19 23  1  0  0  0  0
 22 19  1  0  0  0  0
 20 29  1  0  0  0  0
 21 28  1  0  0  0  0
 36 26  1  0  0  0  0
 37 27  1  0  0  0  0
 40 34  1  0  0  0  0
 42 34  2  0  0  0  0
 41 35  1  0  0  0  0
 43 35  2  0  0  0  0
 44 36  2  0  0  0  0
 46 36  1  0  0  0  0
 45 37  2  0  0  0  0
 47 37  1  0  0  0  0
 49 40  2  0  0  0  0
 48 41  2  0  0  0  0
 50 42  1  0  0  0  0
 51 43  1  0  0  0  0
 54 44  1  0  0  0  0
 55 45  1  0  0  0  0
 53 46  2  0  0  0  0
 52 47  2  0  0  0  0
 58 48  1  0  0  0  0
 59 49  1  0  0  0  0
 50 59  2  0  0  0  0
 51 58  2  0  0  0  0
 56 52  1  0  0  0  0
 57 53  1  0  0  0  0
 54 57  2  0  0  0  0
 55 56  2  0  0  0  0
M  END
>  <Mol_ID> (1,259)
4063

>  <Formula> (1,259)
C44H44CaN2O8S4

>  <MolWeight> (1,259)
897.16676

>  <Cat> (1,259)
S5712

>  <Name> (1,259)
Zofenopril calcium

>  <Form> (1,259)
calcium salt

>  <CAS> (1,259)
81938-43-4 

$$$$
S5623 Bedaquiline.cdx
csChFnd80/08032010512D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2110    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    5.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    3.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    2.8393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    5.6407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7686    4.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4377    7.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120    8.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8345    9.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860   10.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4124    9.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    8.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0538    5.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    7.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6885    8.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0394    7.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4197    5.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4005    6.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7502    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1101    4.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1236    3.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7821    4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9010    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8127    3.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300    2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5745    1.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017    1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6493    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    2.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
 10  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 19  1  0  0  0  0
 12 29  1  1  0  0  0
 12 30  1  0  0  0  0
 18 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 23 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 28 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,260)
4077

>  <Formula> (1,260)
C32H31BrN2O2

>  <MolWeight> (1,260)
555.50474

>  <Cat> (1,260)
S5623

>  <Name> (1,260)
Bedaquiline

>  <Synonyms> (1,260)
TMC207; R207910

>  <Target> (1,260)
tuberculosis

>  <Form> (1,260)
free base

>  <CAS> (1,260)
843663-66-1

>  <URL> (1,260)
http://selleckchem.com/products/.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    3.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,261)
4087

>  <Formula> (1,261)
C9H10O5

>  <MolWeight> (1,261)
198.1727

>  <Cat> (1,261)
S5550

>  <Name> (1,261)
Ethyl gallate

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
NF-¦ÊB

>  <CAS> (1,261)
831-61-8

>  <URL> (1,261)
http://selleckchem.com/products/.html

$$$$
Edoxaban.cdx
csChFnd80/08032010512D

 49 51  0  0  0  0  0  0  0  0999 V2000
    9.9647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    1.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4647    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    3.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1699    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5689    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2566    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5475    2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1628    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6566    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0696    6.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3576    7.2715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9656    7.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2659    6.0633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9647    4.8448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3741    4.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    3.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659    6.0633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0576    8.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4552    8.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3564    9.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1546    7.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1558    9.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1659    7.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    7.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8659    8.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353    6.1671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567    8.4244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    8.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009    6.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    5.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    6.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    8.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    3.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5194    6.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5194    5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    4.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9443    5.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9443    6.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    7.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    8.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    2.9736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7319    1.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3367    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1270    2.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 37  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 20  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 29 26  1  0  0  0  0
 28 31  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 39  1  0  0  0  0
 44 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (1,262)
4107

>  <Formula> (1,262)
C31H40ClN7O8S2

>  <MolWeight> (1,262)
738.2744

>  <Cat> (1,262)
S7280

>  <Name> (1,262)
Edoxaban

>  <Synonyms> (1,262)
DU-176b

>  <Target> (1,262)
Factor Xa

>  <Form> (1,262)
Tosylate hydrate

>  <CAS> (1,262)
1229194-11-9

>  <URL> (1,262)
http://www.selleckchem.com/products/edoxaban.html

$$$$
S9329 Orcinol.cdx
csChFnd80/08032010512D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2135    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    2.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,263)
4108

>  <Formula> (1,263)
C7H8O2

>  <MolWeight> (1,263)
124.13722

>  <Cat> (1,263)
S9329

>  <Name> (1,263)
Orcinol

>  <Target> (1,263)
Others

>  <CAS> (1,263)
504-15-4

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/08032010512D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4335    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,264)
4119

>  <Formula> (1,264)
C8H6N2O

>  <MolWeight> (1,264)
146.14604

>  <Cat> (1,264)
S9360

>  <Name> (1,264)
4-Hydroxyquinazoline

>  <Form> (1,264)
free base

>  <CAS> (1,264)
491-36-1

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/08032010512D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,265)
4130

>  <Formula> (1,265)
C15H24N2O2

>  <MolWeight> (1,265)
264.36326

>  <Cat> (1,265)
S9384

>  <Name> (1,265)
Sophocarpine Monohydrate

>  <Form> (1,265)
free base

>  <CAS> (1,265)
 145572-44-7

$$$$
S9397 Alliin.cdx
csChFnd80/08032010512D

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7  9  1  6  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,266)
4136

>  <Formula> (1,266)
C6H11NO3S

>  <MolWeight> (1,266)
177.22144

>  <Cat> (1,266)
S9397

>  <Name> (1,266)
Alliin

>  <CAS> (1,266)
556-27-4

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/08032010512D

 67 72  0  0  0  0  0  0  0  0999 V2000
    9.6994    9.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6994    8.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    9.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871   10.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491   13.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   14.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   13.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   12.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   16.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   14.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   11.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    9.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   13.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  1  0  0  0  0
  1 16  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 25 29  1  0  0  0  0
 24 30  1  0  0  0  0
 23 31  1  0  0  0  0
  2 28  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 33 38  2  0  0  0  0
 32 39  2  0  0  0  0
 32 40  1  0  0  0  0
 37 41  1  0  0  0  0
 36 42  1  0  0  0  0
 35 43  1  0  0  0  0
  3 40  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 45 50  2  0  0  0  0
 44 51  2  0  0  0  0
 44 52  1  0  0  0  0
 49 53  1  0  0  0  0
 48 54  1  0  0  0  0
 47 55  1  0  0  0  0
  4 52  1  6  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 57 62  2  0  0  0  0
 56 63  2  0  0  0  0
 56 64  1  0  0  0  0
 61 65  1  0  0  0  0
 60 66  1  0  0  0  0
 59 67  1  0  0  0  0
  7 64  1  0  0  0  0
M  END
>  <Mol_ID> (1,267)
4138

>  <Formula> (1,267)
C41H32O26

>  <MolWeight> (1,267)
940.67718

>  <Cat> (1,267)
S9399

>  <Name> (1,267)
1,2,3,4,6-O-Pentagalloylglucose

>  <Form> (1,267)
free base

>  <CAS> (1,267)
14937-32-7

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/08032010512D

 53 56  0  0  0  0  0  0  0  0999 V2000
   15.7623    6.2995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0516    7.6713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5491    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5491    2.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3671    6.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7623    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3359    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8385    8.3713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1226    2.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1226    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7978    7.4334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4261    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7384   13.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3302    8.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5937   11.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6045   14.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4748    9.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7533   10.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9027   11.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1812   12.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3151   11.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3260   13.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3456   10.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    6.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1528    6.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7623    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6937    9.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0169   13.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7539   15.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7230   11.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4307    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    4.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9967    9.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0324   16.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0015   11.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  6  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  2  0  0  0  0
  2 15  1  6  0  0  0
 16 29  1  0  0  0  0
 17 30  2  0  0  0  0
 18 28  2  0  0  0  0
 19 31  1  0  0  0  0
 20 15  1  0  0  0  0
 21 33  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
 30 26  1  0  0  0  0
 31 26  2  0  0  0  0
 11 32  1  1  0  0  0
 33 32  1  0  0  0  0
 34 20  2  0  0  0  0
 35 21  2  0  0  0  0
  1 36  1  6  0  0  0
  4 37  1  6  0  0  0
  7 38  1  1  0  0  0
  9 39  1  1  0  0  0
 10 40  1  6  0  0  0
 41 13  1  0  0  0  0
 42 14  1  0  0  0  0
 43 16  1  0  0  0  0
 44 19  1  0  0  0  0
 45 17  1  0  0  0  0
 46 18  1  0  0  0  0
 12 47  1  6  0  0  0
 48 36  1  0  0  0  0
 49 47  1  0  0  0  0
 50 44  1  0  0  0  0
 51 46  1  0  0  0  0
 52 45  1  0  0  0  0
 53 43  1  0  0  0  0
  9 12  1  0  0  0  0
  7 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,268)
4140

>  <Formula> (1,268)
C34H42O19

>  <MolWeight> (1,268)
754.68588

>  <Cat> (1,268)
S9401

>  <Name> (1,268)
 3,6'-Disinapoyl sucrose

>  <Form> (1,268)
free base

>  <CAS> (1,268)
139891-98-8

$$$$
S9403 Ecliptasaponin A.cdx
csChFnd80/08032010512D

 48 53  0  0  0  0  0  0  0  0999 V2000
   14.6450    5.3768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4147    6.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6450    4.0430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8683    6.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8683    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1983    5.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4286    7.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4147    3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3001    2.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8823    7.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8683    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1331    5.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1776    4.0292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9959    6.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6450    8.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959    3.3243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0947    2.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    5.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    4.0292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9820    1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959    4.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769    3.3381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7656    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769    1.9420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3882    4.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5630    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718    3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511    1.9420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6833    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1138    0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.0594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6354    3.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.3754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4536    4.1122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2510    2.0594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    3.4348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4881    5.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346    1.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    6.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7517    2.4534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5630    0.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2023    6.7817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9450    9.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3450    9.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  1  1  0  0  0
 37 41  1  1  0  0  0
 37 39  1  0  0  0  0
 39 42  1  6  0  0  0
 40 43  1  0  0  0  0
  2 46  1  1  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,269)
4142

>  <Formula> (1,269)
C36H58O9

>  <MolWeight> (1,269)
634.84032

>  <Cat> (1,269)
S9403

>  <Name> (1,269)
Ecliptasaponin A

>  <Form> (1,269)
free base

>  <CAS> (1,269)
78285-90-2

$$$$
S9407 Angoroside C.cdx
csChFnd80/08032010512D

 55 59  0  0  0  0  0  0  0  0999 V2000
    7.2477    2.0878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2478    3.5217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5378    4.2665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5577    2.0813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3935    1.4245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7503    7.7665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9419    8.4545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9419    9.8567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7238   10.5600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8228    2.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6315    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3804    2.1224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3807    3.4534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6499    4.1825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5979    3.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3935    0.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7701    1.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9752    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1912    1.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4019    2.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4025    3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6149    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6149    5.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8273    3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8273    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6149    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0398    4.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2522    3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5378    5.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7503    6.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1543   10.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5248    9.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    8.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7238   11.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1543    7.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    4.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    5.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    6.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    7.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    8.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    9.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   10.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    9.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    8.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   11.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   12.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478    6.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353    1.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    4.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    5.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
  5 16  1  6  0  0  0
  4 17  1  1  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 20  2  0  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
  3 29  1  1  0  0  0
  6 30  1  6  0  0  0
 30 29  1  0  0  0  0
  8 31  1  6  0  0  0
  9 32  1  0  0  0  0
 33  6  1  0  0  0  0
 32 33  1  0  0  0  0
  9 34  1  6  0  0  0
  7 35  1  1  0  0  0
  2 36  1  6  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 43  2  0  0  0  0
 45 46  1  0  0  0  0
 46 40  2  0  0  0  0
 47 42  1  0  0  0  0
 48 47  1  0  0  0  0
 49 37  2  0  0  0  0
 10 50  1  1  0  0  0
  1 50  1  1  0  0  0
 13 51  1  1  0  0  0
 52 10  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  6  0  0  0
 12 54  1  6  0  0  0
 11 55  1  6  0  0  0
M  END
>  <Mol_ID> (1,270)
4146

>  <Formula> (1,270)
C36H48O19

>  <MolWeight> (1,270)
784.75492

>  <Cat> (1,270)
S9407

>  <Name> (1,270)
Angoroside C

>  <Form> (1,270)
free base

>  <CAS> (1,270)
115909-22-3

$$$$
S9411 Liensinine.cdx
csChFnd80/08032010512D

 45 50  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    5.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    9.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    9.8214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4738   10.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4738   11.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   12.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549   11.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   12.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   11.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   10.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   10.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    9.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   12.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   11.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    8.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    7.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    6.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6880    5.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9001    6.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9001    7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    8.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1127    5.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    5.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6367    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
  8 21  1  6  0  0  0
  7 15  1  0  0  0  0
  2  7  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 30 39  1  0  0  0  0
 34 39  2  0  0  0  0
 31 40  1  0  0  0  0
 41 42  1  0  0  0  0
 37 41  1  0  0  0  0
 43 44  1  0  0  0  0
 36 43  1  0  0  0  0
 30 29  1  6  0  0  0
  4 29  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,271)
4150

>  <Formula> (1,271)
C37H42N2O6

>  <MolWeight> (1,271)
610.73918

>  <Cat> (1,271)
S9411

>  <Name> (1,271)
Liensinine

>  <Form> (1,271)
free base

>  <CAS> (1,271)
2586-96-1

$$$$
S9416 Triptonide.cdx
csChFnd80/08032010512D

 27 33  0  0  0  0  0  0  0  0999 V2000
    3.4990    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    4.4920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1224    3.7782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1511    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267    5.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    5.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7398    4.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7634    5.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5676    6.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5894    7.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    5.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    0.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896    2.3919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2896    3.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0764    3.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.5003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7027    3.7957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7112    5.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    1.6898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7044    2.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7061    0.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  1  0  0  0  0
  8  9  1  0  0  0  0
 17 19  1  0  0  0  0
 11 12  2  0  0  0  0
 16  1  1  0  0  0  0
  4 13  1  1  0  0  0
  1 23  1  0  0  0  0
  3 14  1  6  0  0  0
 20 23  1  0  0  0  0
  1 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 16 18  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 19 21  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 22 24  1  6  0  0  0
 20  3  1  0  0  0  0
 22  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
 16 25  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,272)
4154

>  <Formula> (1,272)
C20H22O6

>  <MolWeight> (1,272)
358.38508

>  <Cat> (1,272)
S9416

>  <Name> (1,272)
Triptonide

>  <Form> (1,272)
free base

>  <CAS> (1,272)
38647-11-9

$$$$
S9417 Homoplantaginin.cdx
csChFnd80/08032010512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  2  0  0  0  0
  7  5  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
  1 14  1  0  0  0  0
 10 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 23 31  1  0  0  0  0
 23 22  1  1  0  0  0
  8 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,273)
4155

>  <Formula> (1,273)
C22H22O11

>  <MolWeight> (1,273)
462.40348

>  <Cat> (1,273)
S9417

>  <Name> (1,273)
Homoplantaginin

>  <Form> (1,273)
free base

>  <CAS> (1,273)
17680-84-1

$$$$
S9418 Parishin B.cdx
csChFnd80/08032010512D

 51 54  0  0  0  0  0  0  0  0999 V2000
   14.7366    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    8.4871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3366    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4366    9.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    9.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9366    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2366    9.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8366    9.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9366   10.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9366    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5366    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8366    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5366    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9366    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6366    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8366    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4366    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6366    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0366    2.4248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7366    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0366    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1366    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8366    4.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8366    2.4248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2366    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1366    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7366    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8496    4.9871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2123    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8  9  1  0  0  0  0
  2  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
  4 27  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
 38 39  1  0  0  0  0
 29 37  1  0  0  0  0
 12 28  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  1  0  0  0
 50 51  1  0  0  0  0
 41 49  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,274)
4156

>  <Formula> (1,274)
C32H40O19

>  <MolWeight> (1,274)
728.6486

>  <Cat> (1,274)
S9418

>  <Name> (1,274)
Parishin B

>  <Form> (1,274)
free base

>  <CAS> (1,274)
174972-79-3

$$$$
S9423 Narcissoside.cdx
csChFnd80/08032010512D

 44 48  0  0  0  0  0  0  0  0999 V2000
    9.6811    3.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    2.3956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0306    1.2946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4221    1.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9390    2.8124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0652    3.9080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5795    5.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9645    5.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4795    6.7147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8628    6.9139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3788    8.2043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5184    9.3039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1353    9.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6125    7.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0278   10.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2846    0.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5018    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3255    3.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7317    5.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7646    8.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2608   10.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    4.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    3.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    5.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    4.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    3.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    2.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    5.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    5.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    6.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4731    7.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    6.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    4.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    3.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4775    4.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    5.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    1.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    1.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596    8.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    9.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 13 22  1  1  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
 23 24  2  0  0  0  0
  1  2  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  2  0  0  0  0
  9 14  1  0  0  0  0
 27 26  2  0  0  0  0
 26 23  1  0  0  0  0
 27 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 36  1  0  0  0  0
 35 30  1  0  0  0  0
  6  7  1  6  0  0  0
 12 15  1  6  0  0  0
  3  4  1  0  0  0  0
  4 16  1  6  0  0  0
 38 34  2  0  0  0  0
 37 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
  7  8  1  0  0  0  0
  2 17  1  6  0  0  0
  3 18  1  1  0  0  0
 35 38  1  0  0  0  0
 37 38  1  0  0  0  0
  9  8  1  6  0  0  0
 29 39  2  0  0  0  0
  5 19  1  1  0  0  0
 23 40  1  0  0  0  0
  9 10  1  0  0  0  0
 32 41  1  0  0  0  0
 10 20  1  1  0  0  0
 25 42  1  0  0  0  0
  4  5  1  0  0  0  0
 33 43  1  0  0  0  0
 36 17  1  0  0  0  0
 11 21  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,275)
4160

>  <Formula> (1,275)
C28H32O16

>  <MolWeight> (1,275)
624.54408

>  <Cat> (1,275)
S9423

>  <Name> (1,275)
Narcissoside

>  <Form> (1,275)
free base

>  <CAS> (1,275)
604-80-8

$$$$
S9428 Brazilin.cdx
csChFnd80/08032010512D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.9739    2.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6386    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896    1.4071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5493    3.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    0.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9303    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    4.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703    2.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144    5.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973    6.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883    6.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    7.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    3.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  2  0  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 17  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
>  <Mol_ID> (1,276)
4164

>  <Formula> (1,276)
C16H14O5

>  <MolWeight> (1,276)
286.27936

>  <Cat> (1,276)
S9428

>  <Name> (1,276)
Brazilin

>  <Form> (1,276)
free base

>  <CAS> (1,276)
474-07-7

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/08032010512D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4156    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,277)
4168

>  <Formula> (1,277)
C22H34O3

>  <MolWeight> (1,277)
346.50356

>  <Cat> (1,277)
S9432

>  <Name> (1,277)
Ginkgolic Acid

>  <Form> (1,277)
free base

>  <CAS> (1,277)
22910-60-7

$$$$
S9434 8-Gingerol.cdx
csChFnd80/08032010512D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6508    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642    4.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775    4.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    4.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    4.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9267    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3514    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5638    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7762    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9886    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2009    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    6.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,278)
4169

>  <Formula> (1,278)
C19H30O4

>  <MolWeight> (1,278)
322.4391

>  <Cat> (1,278)
S9434

>  <Name> (1,278)
Gingerol

>  <Form> (1,278)
free base

>  <CAS> (1,278)
23513-08-8

$$$$
S9437 Echinatin.cdx
csChFnd80/08032010512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,279)
4172

>  <Formula> (1,279)
C16H14O4

>  <MolWeight> (1,279)
270.27996

>  <Cat> (1,279)
S9437

>  <Name> (1,279)
Echinatin

>  <Form> (1,279)
free base

>  <CAS> (1,279)
34221-41-5

$$$$
S9440 Naringenin chalcone.cdx
csChFnd80/08032010512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  1  5  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,280)
4175

>  <Formula> (1,280)
C15H12O5

>  <MolWeight> (1,280)
272.25278

>  <Cat> (1,280)
S9440

>  <Name> (1,280)
Naringenin chalcone

>  <Form> (1,280)
free base

>  <CAS> (1,280)
73692-50-9

$$$$
S9441 Sibiricose A5.cdx
csChFnd80/08032010512D

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.2837    8.9338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9197    7.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    6.8195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1846    7.7041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6828    9.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5397    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   10.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    5.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   10.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    5.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506    8.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613    7.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506    9.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722    8.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    7.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001    5.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8171    5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8171    7.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001    8.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0280    8.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2389    7.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0280    5.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5848    3.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    2.1018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7957    1.3991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0127    2.1018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0127    3.5007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2236    1.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  6  0  0  0
  1  7  1  6  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 26  8  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 30 32  1  1  0  0  0
 28 33  1  1  0  0  0
 31 34  1  6  0  0  0
 29 35  1  6  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,281)
4176

>  <Formula> (1,281)
C22H30O14

>  <MolWeight> (1,281)
518.4652

>  <Cat> (1,281)
S9441

>  <Name> (1,281)
Sibiricose A5

>  <Form> (1,281)
free base

>  <CAS> (1,281)
107912-97-0

$$$$

csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2695    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2695    4.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,282)
4185

>  <Formula> (1,282)
C11H12O3

>  <MolWeight> (1,282)
192.21118

>  <Cat> (1,282)
S5834

>  <Name> (1,282)
p-Coumaric acid ethyl ester

>  <Synonyms> (1,282)
N/A

>  <Target> (1,282)
Immunology & Inflamm

>  <Form> (1,282)
ethyl ester

>  <CAS> (1,282)
7362-39-2

>  <URL> (1,282)
http://www.selleckchem.com/products/p-coumaric-acid-ethyl-ester.html

$$$$

csChFnd80/08032010512D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4394    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    2.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    2.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    4.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    2.7684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,283)
4192

>  <Formula> (1,283)
C11H14ClNO3

>  <MolWeight> (1,283)
243.68676

>  <Cat> (1,283)
S5841

>  <Name> (1,283)
DKM 2-93

>  <Synonyms> (1,283)
N/A

>  <Target> (1,283)
E1 Activating

>  <Form> (1,283)
Free Base

>  <CAS> (1,283)
65836-72-8

>  <URL> (1,283)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/08032010512D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.7642    5.5988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5535    6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    4.1988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9784    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    5.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    7.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891    5.6053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3432    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    8.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4016    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129    5.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4016    7.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8259    6.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0380    5.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8259    7.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256    3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8256    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630    5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381    1.4065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381    0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642    6.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    2.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 35  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  1  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,284)
4193

>  <Formula> (1,284)
C26H37N5O2

>  <MolWeight> (1,284)
451.60428

>  <Cat> (1,284)
S5842

>  <Name> (1,284)
Cabergoline

>  <Synonyms> (1,284)
FCE-21336

>  <Target> (1,284)
Dopamine Receptor

>  <Form> (1,284)
Free Base

>  <CAS> (1,284)
81409-90-7

>  <URL> (1,284)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4110    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    3.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    4.1781    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.1949    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    5.5854    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,285)
4214

>  <Formula> (1,285)
C6H6Br6

>  <MolWeight> (1,285)
557.53584

>  <Cat> (1,285)
S5902

>  <Name> (1,285)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (1,285)
NSC7908

>  <Target> (1,285)
JAK

>  <Form> (1,285)
Free Base

>  <CAS> (1,285)
1837-91-8

>  <URL> (1,285)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,286)
4215

>  <Formula> (1,286)
C16H15N3O3

>  <MolWeight> (1,286)
297.3086

>  <Cat> (1,286)
S5903

>  <Name> (1,286)
JANEX-1

>  <Synonyms> (1,286)
WHI-P131

>  <Target> (1,286)
JAK

>  <Form> (1,286)
Free Base

>  <CAS> (1,286)
202475-60-3

>  <URL> (1,286)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.7234    6.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    6.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    4.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    4.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    4.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    2.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368    4.1992    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    8.3968    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9361    6.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
  7 11  1  0  0  0  0
  4  7  1  0  0  0  0
  6 21  1  0  0  0  0
  2 22  1  0  0  0  0
  1 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,287)
4216

>  <Formula> (1,287)
C16H13Br2N3O3

>  <MolWeight> (1,287)
455.10072

>  <Cat> (1,287)
S5904

>  <Name> (1,287)
WHI-P97

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
JAK

>  <Form> (1,287)
Free Base

>  <CAS> (1,287)
211555-05-4

>  <URL> (1,287)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/08032010512D

 14 13  0  0  0  0  0  0  0  0999 V2000
   10.9527    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1674    1.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527    3.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855    1.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,288)
4217

>  <Formula> (1,288)
C8H16N2O4

>  <MolWeight> (1,288)
204.22364

>  <Cat> (1,288)
S5905

>  <Name> (1,288)
Suberohydroxamic acid

>  <Synonyms> (1,288)
suberic bishydroxamic acid

>  <Target> (1,288)
HDAC

>  <Form> (1,288)
Free Base

>  <CAS> (1,288)
38937-66-5

>  <URL> (1,288)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
   14.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3023    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5812    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4349    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7937    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7655    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.9373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.0679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
  1  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
  8 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 27 28  3  0  0  0  0
 23 27  1  6  0  0  0
 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
 15 18  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,289)
4221

>  <Formula> (1,289)
C19H25N7O2

>  <MolWeight> (1,289)
383.4475

>  <Cat> (1,289)
S5909

>  <Name> (1,289)
Anagliptin

>  <Synonyms> (1,289)
N/A

>  <Target> (1,289)
DPP-4

>  <Form> (1,289)
Free Base

>  <CAS> (1,289)
739366-20-2

>  <URL> (1,289)
http://www.selleckchem.com/products/anagliptin.html

$$$$

csChFnd80/08032010512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8480    7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    7.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    7.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    9.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    5.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   11.3119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    4.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    7.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582    1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933    5.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    7.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128    0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    7.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  1  0  0  0  0
  4  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 10  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  2  0  0  0  0
 14  9  1  0  0  0  0
 18  9  2  0  0  0  0
 15 11  1  0  0  0  0
 17 11  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 22 18  1  0  0  0  0
 24 19  1  0  0  0  0
 23 20  2  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,290)
4223

>  <Formula> (1,290)
C21H16N2O2S

>  <MolWeight> (1,290)
360.42894

>  <Cat> (1,290)
S5913

>  <Name> (1,290)
Cambinol

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
TNF-alpha

>  <Form> (1,290)
Free Base

>  <CAS> (1,290)
14513-15-6

>  <URL> (1,290)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2117    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2808    2.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6184    3.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1301    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4301    5.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0276    5.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0376    4.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 17 20  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,291)
4224

>  <Formula> (1,291)
C19H21BrN2O3S

>  <MolWeight> (1,291)
437.35064

>  <Cat> (1,291)
S5914

>  <Name> (1,291)
AK 7

>  <Synonyms> (1,291)
N/A

>  <Target> (1,291)
Sirtuin

>  <Form> (1,291)
Free Base

>  <CAS> (1,291)
420831-40-9

>  <URL> (1,291)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6455    6.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    7.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    8.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172    9.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    7.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    4.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    9.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    8.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4173    3.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6010    4.6015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2524    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5884    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    4.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0545    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    2.0914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8162    3.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0456    5.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0056    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 17  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 19 21  1  0  0  0  0
 12 27  2  0  0  0  0
 13 28  1  0  0  0  0
 16 29  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,292)
4226

>  <Formula> (1,292)
C22H26N4O3

>  <MolWeight> (1,292)
394.46684

>  <Cat> (1,292)
S5916

>  <Name> (1,292)
GSK 5959

>  <Synonyms> (1,292)
N/A

>  <Target> (1,292)
Epigenetic Reader Do

>  <Form> (1,292)
Free Base

>  <CAS> (1,292)
901245-65-6

>  <URL> (1,292)
http://www.selleckchem.com/products/gsk-5959.html

$$$$

csChFnd80/08032010512D

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    2.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    7.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    8.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    7.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    5.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046    3.9712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    5.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206    5.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    5.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7579    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7579    1.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9704    3.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3327    5.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6850    4.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3227    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0473    6.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0373    4.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
  7 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 27  1  0  0  0  0
 22 24  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 19 22  1  0  0  0  0
 11 16  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,293)
4227

>  <Formula> (1,293)
C22H23N5O2

>  <MolWeight> (1,293)
389.45032

>  <Cat> (1,293)
S5917

>  <Name> (1,293)
Solcitinib

>  <Synonyms> (1,293)
GLPG0778, GSK2586184

>  <Target> (1,293)
JAK

>  <Form> (1,293)
Free Base

>  <CAS> (1,293)
1206163-45-2

>  <URL> (1,293)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/08032010512D

 30 34  0  0  0  0  0  0  0  0999 V2000
    2.4337    7.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    7.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    5.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    5.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    5.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    7.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    7.8522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    5.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    6.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    7.5609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3744    6.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6356    8.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099    9.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4654   10.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465   11.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   11.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139    9.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   12.8565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    3.9968    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8979    4.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    3.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906    2.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    0.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3362    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,294)
4228

>  <Formula> (1,294)
C22H15FN4O2S

>  <MolWeight> (1,294)
418.4435032

>  <Cat> (1,294)
S5918

>  <Name> (1,294)
CAY10602

>  <Synonyms> (1,294)
N/A

>  <Target> (1,294)
Sirtuin

>  <Form> (1,294)
Free Base

>  <CAS> (1,294)
374922-43-7

>  <URL> (1,294)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.4426    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    5.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    5.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    6.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297    4.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297    5.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 14  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,295)
4230

>  <Formula> (1,295)
C24H24N2O3

>  <MolWeight> (1,295)
388.45896

>  <Cat> (1,295)
S5920

>  <Name> (1,295)
CA-5f

>  <Synonyms> (1,295)
N/A

>  <Target> (1,295)
Autophagy

>  <Form> (1,295)
Free Base

>  <CAS> (1,295)
1370032-19-1

>  <URL> (1,295)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/08032010512D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.9777    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    3.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,296)
4236

>  <Formula> (1,296)
C15H22O

>  <MolWeight> (1,296)
218.33458

>  <Cat> (1,296)
S5928

>  <Name> (1,296)
Zerumbone

>  <Synonyms> (1,296)
N/A

>  <Target> (1,296)
Others

>  <Form> (1,296)
Free Base

>  <CAS> (1,296)
471-05-6

>  <URL> (1,296)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    4.4368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1705    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    5.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5019    6.1484    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8794    7.0852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1093    4.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 15  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 16 25  1  1  0  0  0
  7 26  3  0  0  0  0
M  END
>  <Mol_ID> (1,297)
4248

>  <Formula> (1,297)
C17H12F3NO4S

>  <MolWeight> (1,297)
383.3416896

>  <Cat> (1,297)
S8352

>  <Name> (1,297)
PT2385

>  <Synonyms> (1,297)
N/A

>  <Target> (1,297)
HIF

>  <Form> (1,297)
Free Base

>  <CAS> (1,297)
1672665-49-4

>  <URL> (1,297)
http://www.selleckchem.com/products/pt2385.html

$$$$

csChFnd80/08032010512D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6628    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4531    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,298)
4249

>  <Formula> (1,298)
C17H13ClNO5P

>  <MolWeight> (1,298)
377.715581

>  <Cat> (1,298)
S8409

>  <Name> (1,298)
KG-501 (2-naphthol-AS-E-phosphate)

>  <Synonyms> (1,298)
N/A

>  <Target> (1,298)
Epigenetic Reader Do

>  <Form> (1,298)
Free Base

>  <CAS> (1,298)
18228-17-6

>  <URL> (1,298)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

$$$$

csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
 12 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 12  1  0  0  0  0
 30 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,299)
4252

>  <Formula> (1,299)
C23H14ClF3N6O

>  <MolWeight> (1,299)
482.8450696

>  <Cat> (1,299)
S8560

>  <Name> (1,299)
Seletalisib (UCB-5857)

>  <Synonyms> (1,299)
N/A

>  <Target> (1,299)
PI3K

>  <Form> (1,299)
Free Base

>  <CAS> (1,299)
1362850-20-1

>  <URL> (1,299)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/08032010512D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.2034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    0.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197    3.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502    4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    4.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8349    4.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    5.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    5.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812    1.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883    6.5380    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
  1 20  1  1  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,300)
4253

>  <Formula> (1,300)
C16H15FN4O

>  <MolWeight> (1,300)
298.3149032

>  <Cat> (1,300)
S8592

>  <Name> (1,300)
Pamiparib (BGB-290)

>  <Synonyms> (1,300)
N/A

>  <Target> (1,300)
PARP

>  <Form> (1,300)
Free Base

>  <CAS> (1,300)
1446261-44-4

>  <URL> (1,300)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/08032010512D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3709    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7709    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4709    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5709    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4709    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7709    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5709    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9709    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6709    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6709    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,301)
4256

>  <Formula> (1,301)
C24H18ClN3O3

>  <MolWeight> (1,301)
431.87102

>  <Cat> (1,301)
S8654

>  <Name> (1,301)
ex229 (compound 991)

>  <Synonyms> (1,301)
N/A

>  <Target> (1,301)
AMPK

>  <Form> (1,301)
Free Base

>  <CAS> (1,301)
1219739-36-2

>  <URL> (1,301)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/08032010512D

 42 46  0  0  0  0  0  0  0  0999 V2000
    8.4544    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6668    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7290   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 19 26  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 10  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,302)
4260

>  <Formula> (1,302)
C34H48N4O4

>  <MolWeight> (1,302)
576.76932

>  <Cat> (1,302)
S8702

>  <Name> (1,302)
EBI-2511

>  <Synonyms> (1,302)
N/A

>  <Target> (1,302)
EZH1/2

>  <Form> (1,302)
Free Base

>  <CAS> (1,302)
2098546-05-3

>  <URL> (1,302)
http://www.selleckchem.com/products/ebi-2511.html

$$$$

csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4700    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264    5.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0493    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264    8.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5322    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095    4.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    2.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    0.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,303)
4261

>  <Formula> (1,303)
C20H21N3O5S

>  <MolWeight> (1,303)
415.46284

>  <Cat> (1,303)
S8714

>  <Name> (1,303)
INCB057643

>  <Synonyms> (1,303)
N/A

>  <Target> (1,303)
Epigenetic Reader Do

>  <Form> (1,303)
Free Base

>  <CAS> (1,303)
1820889-23-3

>  <URL> (1,303)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/08032010512D

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.4725    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7471    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7471    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9595    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    5.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0517    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    8.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4517    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5517    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2517    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  8  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,304)
4262

>  <Formula> (1,304)
C28H30FN3O4

>  <MolWeight> (1,304)
491.5539032

>  <Cat> (1,304)
S8723

>  <Name> (1,304)
ABBV-744

>  <Synonyms> (1,304)
N/A

>  <Target> (1,304)
Epigenetic Reader Do

>  <Form> (1,304)
Free Base

>  <CAS> (1,304)
2138861-99-9

>  <URL> (1,304)
http://www.selleckchem.com/products/abbv-744.html

$$$$

csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   13.8492    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    1.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
  8 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,305)
4263

>  <Formula> (1,305)
C18H18FN5O2S

>  <MolWeight> (1,305)
387.4312232

>  <Cat> (1,305)
S8727

>  <Name> (1,305)
Atuveciclib (BAY-1143572)

>  <Synonyms> (1,305)
N/A

>  <Target> (1,305)
CDK

>  <Form> (1,305)
Free Base

>  <CAS> (1,305)
1414943-88-6

>  <URL> (1,305)
http://www.selleckchem.com/products/atuveciclib-bay-1143572.html

$$$$

csChFnd80/08032010512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  7  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 14 25  1  0  0  0  0
 12 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,306)
4266

>  <Formula> (1,306)
C17H20F3N7O2

>  <MolWeight> (1,306)
411.3816096

>  <Cat> (1,306)
S8738

>  <Name> (1,306)
Bimiralisib (PQR309)

>  <Synonyms> (1,306)
N/A

>  <Target> (1,306)
PI3K

>  <Form> (1,306)
Free Base

>  <CAS> (1,306)
1225037-39-7

>  <URL> (1,306)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/08032010512D

 42 48  0  0  0  0  0  0  0  0999 V2000
    5.8231    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5794    5.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4023    7.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5794    8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    8.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0121    4.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7189    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2884    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355   10.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231   11.4557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8231   12.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   13.5557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3982   12.8557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3982   11.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6107   10.7557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6107   14.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   15.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   13.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438   12.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   11.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   12.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    9.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
  6 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 31 35  1  1  0  0  0
 35 36  1  0  0  0  0
 32 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  1  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 34 42  1  6  0  0  0
M  END
>  <Mol_ID> (1,307)
4268

>  <Formula> (1,307)
C30H30O12

>  <MolWeight> (1,307)
582.552

>  <Cat> (1,307)
S8744

>  <Name> (1,307)
PHY34

>  <Synonyms> (1,307)
N/A

>  <Target> (1,307)
Autophagy

>  <Form> (1,307)
Free Base

>  <CAS> (1,307)
2130033-55-3

>  <URL> (1,307)
http://www.selleckchem.com/products/phy34.html

$$$$

csChFnd80/08032010512D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.6273    3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    4.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    4.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    2.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    5.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765    4.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581    0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597    6.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596    6.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8781    7.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7368    8.7590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    7.9241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    5.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5736    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5201    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    5.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,308)
4270

>  <Formula> (1,308)
C22H18N4

>  <MolWeight> (1,308)
338.40512

>  <Cat> (1,308)
S8749

>  <Name> (1,308)
MBQ-167

>  <Synonyms> (1,308)
N/A

>  <Target> (1,308)
Rho

>  <Form> (1,308)
Free Base

>  <CAS> (1,308)
2097938-73-1

>  <URL> (1,308)
http://www.selleckchem.com/products/mbq-167.html

$$$$

csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4938    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5560    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5560    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7684    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9808    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9808    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7684    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7684    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9808    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1272    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1966    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2598    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5889    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1583    2.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4118    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8041    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    5.8834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689    3.7834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 14 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,309)
4272

>  <Formula> (1,309)
C21H25F3N6O2

>  <MolWeight> (1,309)
450.4574096

>  <Cat> (1,309)
S8752

>  <Name> (1,309)
leniolisib(CDZ 173)

>  <Synonyms> (1,309)
N/A

>  <Target> (1,309)
PI3K

>  <Form> (1,309)
Free Base

>  <CAS> (1,309)
1354690-24-6

>  <URL> (1,309)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/08032010512D

 38 43  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3865    3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0954    4.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7639    4.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7235    3.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5132    7.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2222    8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8907    8.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8503    8.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414    6.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2626    9.4512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5940    9.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6344    9.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9659    9.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0063   10.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2570    8.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8851    7.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 13  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  2  0  0  0  0
M  END
>  <Mol_ID> (1,310)
4277

>  <Formula> (1,310)
C29H24FN7O

>  <MolWeight> (1,310)
505.5455632

>  <Cat> (1,310)
S8761

>  <Name> (1,310)
Adavivint (SM04690)

>  <Synonyms> (1,310)
N/A

>  <Target> (1,310)
Wnt/beta-catenin

>  <Form> (1,310)
Free Base

>  <CAS> (1,310)
1467093-03-3

>  <URL> (1,310)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,311)
4278

>  <Formula> (1,311)
C16H16N4O2

>  <MolWeight> (1,311)
296.32384

>  <Cat> (1,311)
S8763

>  <Name> (1,311)
ZL0420

>  <Synonyms> (1,311)
N/A

>  <Target> (1,311)
Epigenetic Reader Do

>  <Form> (1,311)
Free Base

>  <CAS> (1,311)
2229039-45-4

>  <URL> (1,311)
http://www.selleckchem.com/products/zl0420.html

$$$$

csChFnd80/08032010512D

 36 41  0  0  0  0  0  0  0  0999 V2000
   10.3779    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6525    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6525    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8650    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26  7  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 27  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,312)
4279

>  <Formula> (1,312)
C26H23FN8O

>  <MolWeight> (1,312)
482.5122232

>  <Cat> (1,312)
S8764

>  <Name> (1,312)
IITZ-01

>  <Synonyms> (1,312)
N/A

>  <Target> (1,312)
Autophagy

>  <Form> (1,312)
Free Base

>  <CAS> (1,312)
1807988-47-1

>  <URL> (1,312)
http://www.selleckchem.com/products/iitz-01.html

$$$$

csChFnd80/08032010512D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.3587    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2084    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6333    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6333    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8457    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0582    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8457    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  8  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26  8  1  0  0  0  0
 25 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,313)
4281

>  <Formula> (1,313)
C23H32N2O2

>  <MolWeight> (1,313)
368.51238

>  <Cat> (1,313)
S8771

>  <Name> (1,313)
IDF-11774

>  <Synonyms> (1,313)
N/A

>  <Target> (1,313)
HIF

>  <Form> (1,313)
Free Base

>  <CAS> (1,313)
1429054-28-3

>  <URL> (1,313)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/08032010512D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.6971    2.8320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3536    3.1498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3382    1.5555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2197    4.5434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0769    3.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7320    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5466    5.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1445    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    5.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9257    6.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2358    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    2.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    5.8983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5328    3.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    1.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    7.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    5.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344    6.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    8.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    9.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    5.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    7.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   10.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   11.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   11.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740    9.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  6  0  0  0
  7 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 26 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,314)
4287

>  <Formula> (1,314)
C29H39NO9

>  <MolWeight> (1,314)
545.62126

>  <Cat> (1,314)
S9015

>  <Name> (1,314)
Homoharringtonine

>  <CAS> (1,314)
26833-87-4

$$$$
S9026 Hastatoside.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.1702    8.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3847    9.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    6.9473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    4.1781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3847    6.2510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8098    8.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    4.8907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9960    4.1944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    2.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    8.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    4.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5993    6.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    2.0890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7935    6.5426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3847   10.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   10.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    9.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    6.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2106    4.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269    2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    5.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8139   10.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    5.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  1 19  1  1  0  0  0
 10  2  2  0  0  0  0
 16  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  1  0  0  0  0
  3 29  1  1  0  0  0
  4 11  1  1  0  0  0
  7  4  1  0  0  0  0
  9  4  1  0  0  0  0
  5 11  1  1  0  0  0
  5 13  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  2  0  0  0  0
  8  7  1  0  0  0  0
  7 21  1  6  0  0  0
  8 22  1  1  0  0  0
 12  8  1  0  0  0  0
 14  9  1  0  0  0  0
 13 10  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  6  0  0  0
 14 25  1  1  0  0  0
 15 26  1  1  0  0  0
 17 15  1  0  0  0  0
 20 16  2  0  0  0  0
 24 16  1  0  0  0  0
 28 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,315)
4291

>  <Formula> (1,315)
C17H24O11

>  <MolWeight> (1,315)
404.36586

>  <Cat> (1,315)
S9026

>  <Name> (1,315)
Hastatoside

>  <Form> (1,315)
free base

>  <CAS> (1,315)
50816-24-5

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/08032010512D

 46 50  0  0  0  0  0  0  0  0999 V2000
   12.1266    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    3.5018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7717    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7912    5.0576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9824    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1996    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9156    5.5392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9156    6.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2736    8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2695    7.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6113    6.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0882    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8759    6.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8776    8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6654    9.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9351    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856    9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856   10.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2982    8.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 27  1  0  0  0  0
 23 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 22 35  1  1  0  0  0
 26 35  1  6  0  0  0
 12 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5 23  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,316)
4293

>  <Formula> (1,316)
C38H46O8

>  <MolWeight> (1,316)
630.76704

>  <Cat> (1,316)
S9031

>  <Name> (1,316)
Gambogenic acid

>  <Form> (1,316)
free base

>  <CAS> (1,316)
173932-75-7

$$$$

csChFnd80/08032010512D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.1106    3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    2.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260    4.2120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    4.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    5.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    6.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7979    7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1005    6.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    5.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8689    3.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8588    4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2111    4.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4965    6.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    4.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    7.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    8.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    7.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  1  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 16 21  1  1  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,317)
4294

>  <Formula> (1,317)
C22H36O3

>  <MolWeight> (1,317)
348.51944

>  <Cat> (1,317)
S9033

>  <Name> (1,317)
Incensole acetate

>  <Form> (1,317)
free base

>  <CAS> (1,317)
34701-53-6

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/08032010512D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2783    4.1964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4910    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    4.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    5.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4900    6.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2778    5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    4.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    5.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    6.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    8.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    8.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5514    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7641    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9763    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9758    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7631   10.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509    9.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1879   10.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1890    7.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    3.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5529    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276    5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7656    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7661    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1905    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4037    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9794    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    7.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    2.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 13 15  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 26 28  1  0  0  0  0
 23 24  1  0  0  0  0
  3 23  1  6  0  0  0
  5 36  1  1  0  0  0
  1 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,318)
4295

>  <Formula> (1,318)
C25H24O12

>  <MolWeight> (1,318)
516.45086

>  <Cat> (1,318)
S9034

>  <Name> (1,318)
Isochlorogenic acid C

>  <Form> (1,318)
free base

>  <CAS> (1,318)
57378-72-0

$$$$
S9043 6-Shogaol.cdx
csChFnd80/08032010512D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6240    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    4.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303    4.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    4.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    6.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738    4.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    4.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3111    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5238    4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,319)
4297

>  <Formula> (1,319)
C17H24O3

>  <MolWeight> (1,319)
276.37066

>  <Cat> (1,319)
S9043

>  <Name> (1,319)
6-Shogaol

>  <Form> (1,319)
free base

>  <CAS> (1,319)
555-66-8

$$$$
S9048 (+)-Gallocatechin.cdx
csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8437    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    3.4983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2656    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    6.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    2.0930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2656    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9282    6.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    7.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    3.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  2  0  0  0  0
 14  2  1  0  0  0  0
  8  3  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  6  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
  6 10  1  0  0  0  0
 17  6  1  0  0  0  0
  9  6  2  0  0  0  0
  7 11  1  0  0  0  0
 18  8  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
 19  9  1  0  0  0  0
 10 13  2  0  0  0  0
 20 10  1  0  0  0  0
 11 21  1  1  0  0  0
 16 14  2  0  0  0  0
 15 16  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,320)
4299

>  <Formula> (1,320)
C15H14O7

>  <MolWeight> (1,320)
306.26746

>  <Cat> (1,320)
S9048

>  <Name> (1,320)
(+)-Gallocatechin

>  <Form> (1,320)
free base

>  <CAS> (1,320)
970-73-0

$$$$
S9050 Boldine.cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  6  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,321)
4301

>  <Formula> (1,321)
C19H21NO4

>  <MolWeight> (1,321)
327.37434

>  <Cat> (1,321)
S9050

>  <Name> (1,321)
Boldine

>  <Form> (1,321)
free base

>  <CAS> (1,321)
476-70-0

$$$$
S9055 Salvianolic acid A.cdx
csChFnd80/08032010512D

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.6566    5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7499    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7499    3.4964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8856    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    4.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5405    4.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    5.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9639    4.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5973    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181    7.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1756    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1756    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    5.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5383    1.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    2.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4600    3.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5973    3.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5170    8.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    7.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631    1.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3795    4.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393    5.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    7.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9387    8.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8089    1.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
 11  2  2  0  0  0  0
 14  3  2  0  0  0  0
 28  3  1  0  0  0  0
  5  4  1  6  0  0  0
 21  4  2  0  0  0  0
 29  4  1  0  0  0  0
  5 10  1  0  0  0  0
 15  5  1  0  0  0  0
  6  8  1  0  0  0  0
  9  6  2  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
 22  7  2  0  0  0  0
 23  8  1  0  0  0  0
 25 11  1  0  0  0  0
 12 18  1  0  0  0  0
 16 12  2  0  0  0  0
 32 12  1  0  0  0  0
 13 20  1  0  0  0  0
 31 13  1  0  0  0  0
 13 17  2  0  0  0  0
 24 14  1  0  0  0  0
 34 14  1  0  0  0  0
 19 15  1  0  0  0  0
 36 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 35 17  1  0  0  0  0
 18 19  2  0  0  0  0
 30 19  1  0  0  0  0
 20 25  2  0  0  0  0
 23 24  2  0  0  0  0
 33 25  1  0  0  0  0
 26 30  2  0  0  0  0
 27 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,322)
4306

>  <Formula> (1,322)
C26H22O10

>  <MolWeight> (1,322)
494.44688

>  <Cat> (1,322)
S9055

>  <Name> (1,322)
Salvianolic acid A

>  <Form> (1,322)
free base

>  <CAS> (1,322)
96574-01-5

$$$$
S9057 Sinigrin.cdx
csChFnd80/08032010512D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.8369    3.5228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6376    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    2.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0494    4.2228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    3.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0688    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2188    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    6.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    1.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    7.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    7.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    8.4280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4716    8.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    9.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    9.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    7.2152    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2209    7.2717    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  6  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,323)
4308

>  <Formula> (1,323)
C10H16KNO9S2

>  <MolWeight> (1,323)
397.46364

>  <Cat> (1,323)
S9057

>  <Name> (1,323)
Sinigrin

>  <Form> (1,323)
free base

>  <CAS> (1,323)
3952-98-5

$$$$
S9061 Hydroxy safflor yellow A.cdx
csChFnd80/08032010512D

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.6407   11.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   11.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    9.6780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2139    8.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0019    9.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    7.5788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4239    5.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    7.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    5.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.7755    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1601    3.7036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6380    2.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0166    2.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2153    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    1.5599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4582    0.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    2.8758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5023    3.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    2.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    3.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    3.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    5.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    4.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    7.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    7.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    6.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3328    7.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5414    6.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5414    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7485    4.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3320    4.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    5.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    8.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627    7.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    8.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    8.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 43  1  0  0  0  0
 11 12  2  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 41  1  0  0  0  0
 30 31  1  0  0  0  0
 30 40  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (1,324)
4312

>  <Formula> (1,324)
C27H32O16

>  <MolWeight> (1,324)
612.53338

>  <Cat> (1,324)
S9061

>  <Name> (1,324)
Hydroxy safflor yellow A

>  <Form> (1,324)
free base

>  <CAS> (1,324)
78281-02-4

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/08032010512D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  6  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,325)
4313

>  <Formula> (1,325)
C6H13NO3

>  <MolWeight> (1,325)
147.17232

>  <Cat> (1,325)
S9062

>  <Name> (1,325)
4-Hydroxyisoleucine

>  <Form> (1,325)
free base

>  <CAS> (1,325)
781658-23-9

$$$$
S9064 Trilobatin.cdx
csChFnd80/08032010512D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.8467    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8467    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6338    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0597    8.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8467    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    9.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470   10.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727   10.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    1.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    8.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    8.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856   12.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113   13.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727   11.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985   14.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113   12.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856   13.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985   11.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1194   14.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  7  2  0  0  0  0
  5  1  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  1  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
  2 17  1  6  0  0  0
  3 18  1  1  0  0  0
  6 19  1  6  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 16  1  0  0  0  0
  9 25  1  1  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 22  2  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 25  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,326)
4315

>  <Formula> (1,326)
C21H24O10

>  <MolWeight> (1,326)
436.40926

>  <Cat> (1,326)
S9064

>  <Name> (1,326)
Trilobatin

>  <CAS> (1,326)
4192-90-9

$$$$
S9070 Isoxanthohumol.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6442    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    4.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.8513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2383    6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    8.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    8.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    9.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603    2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6633    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6633    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8662    2.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  1  0  0  0
  9 12  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,327)
4321

>  <Formula> (1,327)
C21H22O5

>  <MolWeight> (1,327)
354.39638

>  <Cat> (1,327)
S9070

>  <Name> (1,327)
Isoxanthohumol

>  <Form> (1,327)
free base

>  <CAS> (1,327)
70872-29-6

$$$$
S9071 Nootkatone.cdx
csChFnd80/08032010512D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6371    2.1020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    2.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2097    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  6  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,328)
4322

>  <Formula> (1,328)
C15H22O

>  <MolWeight> (1,328)
218.33458

>  <Cat> (1,328)
S9071

>  <Name> (1,328)
Nootkatone

>  <Form> (1,328)
free base

>  <CAS> (1,328)
4674-50-4

$$$$
S9077 Plantamajoside.cdx
csChFnd80/08032010512D

 45 48  0  0  0  0  0  0  0  0999 V2000
   13.3372    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    7.7001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1246    6.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3372    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    5.6001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9122    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    6.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6998    7.7001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9122    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    9.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    3.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6998    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9122    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0624    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.5001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4872    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496   10.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372   14.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620   14.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496   16.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246   14.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
  2  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 14 17  1  0  0  0  0
  7 16  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 25 33  1  0  0  0  0
 25  6  1  1  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 38 43  2  0  0  0  0
 41 44  1  0  0  0  0
 40 45  1  0  0  0  0
 37 38  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,329)
4327

>  <Formula> (1,329)
C29H36O16

>  <MolWeight> (1,329)
640.58654

>  <Cat> (1,329)
S9077

>  <Name> (1,329)
Plantamajoside

>  <Form> (1,329)
free base

>  <CAS> (1,329)
104777-68-6

$$$$
S9084 Rhoifolin.cdx
csChFnd80/08032010512D

 41 45  0  0  0  0  0  0  0  0999 V2000
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 14  1  1  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 27 23  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  6  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  6  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (1,330)
4334

>  <Formula> (1,330)
C27H30O14

>  <MolWeight> (1,330)
578.5187

>  <Cat> (1,330)
S9084

>  <Name> (1,330)
Rhoifolin

>  <Form> (1,330)
free base

>  <CAS> (1,330)
17306-46-6

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2125    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
 16 17  2  0  0  0  0
 20 21  2  0  0  0  0
 22 25  2  0  0  0  0
 27 19  2  0  0  0  0
 18 28  2  0  0  0  0
 15 30  2  0  0  0  0
 31 12  2  0  0  0  0
  1  6  1  6  0  0  0
  1  2  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10  4  1  0  0  0  0
  4 11  1  6  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
  4  5  1  0  0  0  0
  5 32  1  1  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,331)
4338

>  <Formula> (1,331)
C22H22O10

>  <MolWeight> (1,331)
446.40408

>  <Cat> (1,331)
S9088

>  <Name> (1,331)
Calycosin-7-O-beta-D-glucoside

>  <Form> (1,331)
free base

>  <CAS> (1,331)
20633-67-4

$$$$
S9089 Magnoflorine.cdx
csChFnd80/08032010512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2747    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.7725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8498    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.9725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  3 26  1  6  0  0  0
 10  4  1  0  0  0  0
  6  4  2  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6  8  1  0  0  0  0
 16  6  1  0  0  0  0
 12  7  2  0  0  0  0
 15  7  1  0  0  0  0
 18  9  1  0  0  0  0
 11  9  2  0  0  0  0
 14 10  2  0  0  0  0
 19 10  1  0  0  0  0
 11 12  1  0  0  0  0
 20 11  1  0  0  0  0
 13 15  1  0  0  0  0
 23 14  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,332)
4339

>  <Formula> (1,332)
C20H24NO4+

>  <MolWeight> (1,332)
342.40886

>  <Cat> (1,332)
S9089

>  <Name> (1,332)
Magnoflorine

>  <Form> (1,332)
free base

>  <CAS> (1,332)
88273

$$$$
S9091 10-Gingerol.cdx
csChFnd80/08032010512D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,333)
4341

>  <Formula> (1,333)
C21H34O4

>  <MolWeight> (1,333)
350.49226

>  <Cat> (1,333)
S9091

>  <Name> (1,333)
10-Gingerol

>  <Form> (1,333)
free base

>  <CAS> (1,333)
23513-15-7

$$$$
S9094 Pogostone.cdx
csChFnd80/08032010512D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6327    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507    1.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4465    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4465    3.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  7  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  2  2  0  0  0  0
  4  3  1  0  0  0  0
 10  3  1  0  0  0  0
  6  4  2  0  0  0  0
  5  6  1  0  0  0  0
 13  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,334)
4344

>  <Formula> (1,334)
C12H16O4

>  <MolWeight> (1,334)
224.25304

>  <Cat> (1,334)
S9094

>  <Name> (1,334)
Pogostone

>  <Form> (1,334)
free base

>  <CAS> (1,334)
23800-56-8

$$$$
S9095 Senegenin.cdx
csChFnd80/08032010512D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.6534    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6534    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8658    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0782    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2906    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0782    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5570    4.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4569    6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3568    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9358    7.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8658    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2286    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5913    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8036    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8036    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4409    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12  7  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
 27 20  1  0  0  0  0
 27 28  1  6  0  0  0
 29 27  1  0  0  0  0
 17 29  2  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 34 16  1  0  0  0  0
  1 34  1  0  0  0  0
 34 35  1  1  0  0  0
 20 36  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 16 39  1  6  0  0  0
  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (1,335)
4345

>  <Formula> (1,335)
C30H45ClO6

>  <MolWeight> (1,335)
537.1277

>  <Cat> (1,335)
S9095

>  <Name> (1,335)
Senegenin

>  <Form> (1,335)
free base

>  <CAS> (1,335)
2469-34-3

$$$$
S9102 Magnolin.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4497    4.3088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1257    4.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2801    5.4352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2953    3.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6801    5.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136    2.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4711    5.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953    3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257    6.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7751    4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7756    6.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3813    4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3788    6.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965    2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    4.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8801    5.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4803    7.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4792    3.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    3.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5754    6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7851    9.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8702    3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823    3.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931    5.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
  1 31  1  6  0  0  0
  4  2  1  0  0  0  0
 11  2  1  0  0  0  0
  2 32  1  6  0  0  0
  3  5  1  6  0  0  0
  6  3  1  0  0  0  0
  4  9  1  6  0  0  0
  4  7  1  0  0  0  0
 14  5  2  0  0  0  0
 15  5  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 21  8  1  0  0  0  0
 12  8  2  0  0  0  0
 16  9  2  0  0  0  0
 19  9  1  0  0  0  0
 12 14  1  0  0  0  0
 23 12  1  0  0  0  0
 13 15  2  0  0  0  0
 22 13  1  0  0  0  0
 17 16  1  0  0  0  0
 24 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 25 18  1  0  0  0  0
 20 19  2  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,336)
4351

>  <Formula> (1,336)
C23H28O7

>  <MolWeight> (1,336)
416.46422

>  <Cat> (1,336)
S9102

>  <Name> (1,336)
Magnolin

>  <CAS> (1,336)
31008-18-1

$$$$
S9106 Eleutheroside E.cdx
csChFnd80/08032010512D

 54 59  0  0  0  0  0  0  0  0999 V2000
    8.5256    9.6774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8867   10.9272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5334    8.6852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7740    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5198   12.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039   10.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1721    7.4355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2850    9.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5549    7.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7580   13.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   12.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5389    6.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810   14.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5477   13.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1467    6.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2971    5.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8090   14.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032   15.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9271   13.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198    4.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668    3.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3937   15.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085   15.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6260   12.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772    3.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    4.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4335    2.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7916   15.9390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6426    2.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8314    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5045   14.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5168   17.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2448    2.4472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9484   14.7041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9429   17.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8225   18.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    3.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350    1.2178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6591   15.9352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6405   13.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6301   18.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033    3.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1334    1.2178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2350    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313   15.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0582   13.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863    2.4305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4162    4.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    2.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5141   10.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449    7.6967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 53  1  1  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 54  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  6  0  0  0
  7  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 25  2  0  0  0  0
 28 22  1  6  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 34 29  1  1  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  1  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  6  0  0  0
 36 42  1  6  0  0  0
 36 40  1  0  0  0  0
 38 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  6  0  0  0
 40 46  1  1  0  0  0
 41 47  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  1  0  0  0
 44 50  1  1  0  0  0
 44 48  1  0  0  0  0
 48 51  1  6  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Mol_ID> (1,337)
4353

>  <Formula> (1,337)
C34H46O18

>  <MolWeight> (1,337)
742.71824

>  <Cat> (1,337)
S9106

>  <Name> (1,337)
Eleutheroside E

>  <Form> (1,337)
free base

>  <CAS> (1,337)
39432-56-9

$$$$
S9107 Glycitein.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,338)
4354

>  <Formula> (1,338)
C16H12O5

>  <MolWeight> (1,338)
284.26348

>  <Cat> (1,338)
S9107

>  <Name> (1,338)
Glycitein

>  <Form> (1,338)
free base

>  <CAS> (1,338)
40957-83-3

$$$$
S9108 Timosaponin A3.cdx
csChFnd80/08032010512D

 58 65  0  0  0  0  0  0  0  0999 V2000
   15.7220    9.6037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0980   10.0442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7220    8.1822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5938   10.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7220   10.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9143    8.9068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9601   11.1448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5113    7.5217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0980    7.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2728    9.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2901    9.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2901   10.7505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4741   12.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2728    8.2005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5113    6.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1175   12.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6795   10.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0806    7.5217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2728    5.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0558   13.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7256   11.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0806    6.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8239    8.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0989    8.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3573   12.6255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8239    5.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5763    7.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3414   13.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5763    6.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4114    5.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2464    6.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0265    5.4487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2924    7.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    4.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    6.1273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0998    8.2005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8616    3.4582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8616    7.5217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5773    5.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    9.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    2.0823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6233    8.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800   10.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    3.5315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6691    1.4035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9807    1.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    2.0823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1925    4.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    1.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4925   11.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7680    6.7787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5930    7.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5571    8.7784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2728    6.9163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0989    4.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 53  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 54  1  6  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 55  1  6  0  0  0
  7 12  1  0  0  0  0
  7 13  1  6  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 56  1  1  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  1  0  0  0
 12 17  1  6  0  0  0
 14 18  1  0  0  0  0
 14 57  1  6  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  1  0  0  0
 19 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 58  1  1  0  0  0
 23 27  1  0  0  0  0
 25 28  1  6  0  0  0
 26 29  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 37 34  1  1  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 36 40  1  1  0  0  0
 36 38  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  1  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  6  0  0  0
 45 48  1  0  0  0  0
 45 49  1  1  0  0  0
 46 50  1  1  0  0  0
 46 48  1  0  0  0  0
 48 51  1  6  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Mol_ID> (1,339)
4355

>  <Formula> (1,339)
C39H64O13

>  <MolWeight> (1,339)
740.91766

>  <Cat> (1,339)
S9108

>  <Name> (1,339)
Timosaponin A3

>  <Form> (1,339)
free base

>  <CAS> (1,339)
41059-79-4

$$$$
S9110 Morin.cdx
csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,340)
4357

>  <Formula> (1,340)
C15H10O7

>  <MolWeight> (1,340)
302.2357

>  <Cat> (1,340)
S9110

>  <Name> (1,340)
Morin

>  <Form> (1,340)
free base

>  <CAS> (1,340)
480-16-0

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/08032010512D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6120    6.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    6.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    6.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7992    8.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    6.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    8.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534    4.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2407    6.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2908    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6988    4.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    2.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9362    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,341)
4358

>  <Formula> (1,341)
C16H12O7

>  <MolWeight> (1,341)
316.26228

>  <Cat> (1,341)
S9111

>  <Name> (1,341)
Isorhamnetin

>  <Form> (1,341)
free base

>  <CAS> (1,341)
480-19-3

$$$$
S9112 Kaempferitrin.cdx
csChFnd80/08032010512D

 41 45  0  0  0  0  0  0  0  0999 V2000
   10.9085    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6751    2.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    4.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3161    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    6.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3161    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5187    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3225    7.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9231    7.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5169    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3225    8.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5350    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7294    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    2.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179    9.1062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5349    9.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    9.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    2.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1179   10.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    4.2192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4104    2.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    4.9131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8327    4.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2165    4.1773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4065    6.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    4.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 31 27  1  6  0  0  0
 28 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 37 40  1  1  0  0  0
 37 38  1  0  0  0  0
 38 41  1  6  0  0  0
M  END
>  <Mol_ID> (1,342)
4359

>  <Formula> (1,342)
C27H30O14

>  <MolWeight> (1,342)
578.5187

>  <Cat> (1,342)
S9112

>  <Name> (1,342)
Kaempferitrin

>  <Form> (1,342)
free base

>  <CAS> (1,342)
482-38-2

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/08032010512D

 65 73  0  0  0  0  0  0  0  0999 V2000
   12.1362   10.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    9.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3470    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3470   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7686   11.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2041   11.3011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2041   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9865   13.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686   12.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   13.4026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   14.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8366   13.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8366   14.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5648   12.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2041   14.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    8.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797    7.6963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9797    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1905    5.5949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4014    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4014    7.6963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1905    8.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    8.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192    5.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    5.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    7.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   12.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    9.9024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2041    9.9024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865   12.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192    4.1961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4014    3.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4014    2.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6192    1.3987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8300    2.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8300    3.5002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6192    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0408    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0408    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    4.8989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2776    5.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    4.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0341    3.2150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4049    3.5072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3381    1.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    2.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    4.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2041   15.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6189   14.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1889   14.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1789   15.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8165   16.7812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4642   17.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4743   16.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8065   17.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
  5 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 28 23  1  1  0  0  0
 24 30  1  1  0  0  0
 26 31  1  1  0  0  0
 27 32  1  6  0  0  0
 25 33  1  6  0  0  0
 30 34  1  0  0  0  0
 15 35  1  6  0  0  0
 15 18  1  0  0  0  0
 10 36  1  6  0  0  0
 11 37  1  6  0  0  0
  9 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 39 32  1  1  0  0  0
 42 45  1  1  0  0  0
 44 46  1  6  0  0  0
 43 47  1  6  0  0  0
 41 48  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 49  1  0  0  0  0
 56 57  1  0  0  0  0
 49 33  1  1  0  0  0
 52 54  1  1  0  0  0
 53 55  1  6  0  0  0
 51 56  1  6  0  0  0
 18 58  1  6  0  0  0
 16 59  1  6  0  0  0
 16 19  1  0  0  0  0
 20 60  1  6  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 20 64  1  1  0  0  0
 62 65  1  1  0  0  0
M  END
>  <Mol_ID> (1,343)
4361

>  <Formula> (1,343)
C44H70O16

>  <MolWeight> (1,343)
855.017

>  <Cat> (1,343)
S9114

>  <Name> (1,343)
Polyphyllin I

>  <Form> (1,343)
free base

>  <CAS> (1,343)
50773-41-6

$$$$
S9120 Scutellarein.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6532    2.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    4.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    2.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    2.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    6.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    4.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    6.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    0.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,344)
4365

>  <Formula> (1,344)
C15H10O6

>  <MolWeight> (1,344)
286.2363

>  <Cat> (1,344)
S9120

>  <Name> (1,344)
Scutellarein

>  <CAS> (1,344)
529-53-3

$$$$
S9121 Irigenin.cdx
csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2744    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 17 22  1  0  0  0  0
 16 24  1  0  0  0  0
  2 14  1  0  0  0  0
  9 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,345)
4366

>  <Formula> (1,345)
C18H16O8

>  <MolWeight> (1,345)
360.31484

>  <Cat> (1,345)
S9121

>  <Name> (1,345)
Irigenin

>  <Form> (1,345)
free base

>  <CAS> (1,345)
548-76-5

$$$$
S9123 Eriodictyol.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,346)
4368

>  <Formula> (1,346)
C15H12O6

>  <MolWeight> (1,346)
288.25218

>  <Cat> (1,346)
S9123

>  <Name> (1,346)
Eriodictyol

>  <Form> (1,346)
free base

>  <CAS> (1,346)
552-58-9

$$$$
S9125 Apigetrin.cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0001    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,347)
4369

>  <Formula> (1,347)
C21H20O10

>  <MolWeight> (1,347)
432.3775

>  <Cat> (1,347)
S9125

>  <Name> (1,347)
Apigetrin

>  <Form> (1,347)
free base

>  <CAS> (1,347)
578-74-5

$$$$
S9129 20(S)-Ginsenoside Rh1.cdx
csChFnd80/08032010512D

 49 53  0  0  0  0  0  0  0  0999 V2000
    6.0723    8.3224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8676    9.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2977    9.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0723    6.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    8.3224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8676   10.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977   10.4339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6339    8.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977    7.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    6.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6351    6.9168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4096    9.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    9.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   11.1472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6550   10.8981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4510    9.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    4.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    6.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    8.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   12.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0217   12.2343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9546    4.2372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1842    6.9168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5096    4.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    4.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3443   12.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432   12.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6894   13.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    2.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2217    4.9089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3118   11.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385    2.0495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4610    4.1888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2217    6.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6468   11.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471    2.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1385    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    4.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6964   10.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6102    2.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3639    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960   11.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4325    9.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    9.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    7.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977   11.8672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    5.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6550    9.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 45  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 46  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 47  1  1  0  0  0
  8 16  1  0  0  0  0
 10 17  1  6  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 48  1  6  0  0  0
 12 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  6  0  0  0
 22 17  1  1  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  1  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  1  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  6  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  1  0  0  0
 34 39  1  1  0  0  0
 34 37  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  6  0  0  0
 38 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,348)
4372

>  <Formula> (1,348)
C36H62O9

>  <MolWeight> (1,348)
638.87208

>  <Cat> (1,348)
S9129

>  <Name> (1,348)
20(S)-Ginsenoside Rh1

>  <Form> (1,348)
free base

>  <CAS> (1,348)
63223-86-9

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/08032010512D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2119    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4202    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6279    4.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6284    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    6.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5172    7.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    7.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    7.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    8.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052    3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1115    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3239    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4 13  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,349)
4378

>  <Formula> (1,349)
C16H18O9

>  <MolWeight> (1,349)
354.30872

>  <Cat> (1,349)
S9136

>  <Name> (1,349)
Neochlorogenic acid

>  <Form> (1,349)
free base

>  <CAS> (1,349)
906-33-2

$$$$
S9146 Anwuligan.cdx
csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
   12.1194    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4516    2.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4476    0.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2725    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.8086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2696    2.1065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6920    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    7.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  9  1  0  0  0  0
 20  2  1  0  0  0  0
  2  7  2  0  0  0  0
  5  3  1  0  0  0  0
 16  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7 17  1  0  0  0  0
 21  7  1  0  0  0  0
 10  8  2  0  0  0  0
  9 11  2  0  0  0  0
 13 10  1  0  0  0  0
 18 10  1  0  0  0  0
 11 12  1  0  0  0  0
 19 11  1  0  0  0  0
 12 14  1  0  0  0  0
 15 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  6  0  0  0
 15 23  1  1  0  0  0
 18 16  2  0  0  0  0
 17 19  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,350)
4386

>  <Formula> (1,350)
C20H24O4

>  <MolWeight> (1,350)
328.40216

>  <Cat> (1,350)
S9146

>  <Name> (1,350)
Anwuligan

>  <Form> (1,350)
free base

>  <CAS> (1,350)
107534-93-0

$$$$
S9152 Epiberberine.cdx
csChFnd80/08032010512D

 25 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  2  0  0  0  0
 15 17  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  1 21  2  0  0  0  0
  2 18  2  0  0  0  0
 22 23  1  0  0  0  0
 19 22  1  0  0  0  0
 24 25  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,351)
4391

>  <Formula> (1,351)
C20H18NO4+

>  <MolWeight> (1,351)
336.36122

>  <Cat> (1,351)
S9152

>  <Name> (1,351)
Epiberberine

>  <Form> (1,351)
free base

>  <CAS> (1,351)
1816598

$$$$
S9155 Aurantio-obtusin.cdx
csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 16  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9  8  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,352)
4394

>  <Formula> (1,352)
C17H14O7

>  <MolWeight> (1,352)
330.28886

>  <Cat> (1,352)
S9155

>  <Name> (1,352)
Aurantio-obtusin

>  <Form> (1,352)
free base

>  <CAS> (1,352)
67979-25-3

$$$$
S9163 Rhapontigenin.cdx
csChFnd80/08032010512D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,353)
4399

>  <Formula> (1,353)
C15H14O4

>  <MolWeight> (1,353)
258.26926

>  <Cat> (1,353)
S9163

>  <Name> (1,353)
Rhapontigenin

>  <Form> (1,353)
free base

>  <CAS> (1,353)
500-65-2

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/08032010512D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.6407    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    3.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887    1.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3864    3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,354)
4408

>  <Formula> (1,354)
C11H6O4

>  <MolWeight> (1,354)
202.16294

>  <Cat> (1,354)
S9174

>  <Name> (1,354)
Xanthotoxol

>  <Form> (1,354)
free base

>  <CAS> (1,354)
2009-24-7

$$$$
S9178 Sinapine thiocyanate.cdx
csChFnd80/08032010512D

 25 24  0  0  0  0  0  0  0  0999 V2000
   10.8975    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3224    4.9032    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5348    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2223    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6851    4.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3033    4.3380    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   17.7033    4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1033    4.3380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    4.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,355)
4410

>  <Formula> (1,355)
C17H24N2O5S

>  <MolWeight> (1,355)
368.44786

>  <Cat> (1,355)
S9178

>  <Name> (1,355)
Sinapine thiocyanate

>  <Form> (1,355)
free base

>  <CAS> (1,355)
7431-77-8

$$$$
S9184 Forsythoside B.cdx
csChFnd80/08032010512D

 53 57  0  0  0  0  0  0  0  0999 V2000
    9.6983    7.7016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6983    6.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9107    5.6012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1229    6.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1229    7.7016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9107    8.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    8.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5476    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7597    8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6155    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6155    8.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983    3.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4860    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    3.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2738    2.1004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4860    1.4003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6983    2.1004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2738    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    7.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983   10.5022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9754    9.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155   10.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   12.1814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8474   11.8962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5702   12.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153   13.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8102   12.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7825   11.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
  5  7  1  1  0  0  0
  3 18  1  1  0  0  0
  1 19  1  1  0  0  0
  4 20  1  6  0  0  0
  2 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 28 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 19 32  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 31  1  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 22 18  1  1  0  0  0
 27 42  1  6  0  0  0
 25 43  1  1  0  0  0
 26 41  1  6  0  0  0
 24 44  1  6  0  0  0
 45 32  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 45  1  0  0  0  0
 48 50  1  1  0  0  0
 48 51  1  6  0  0  0
 49 52  1  6  0  0  0
 50 53  1  0  0  0  0
M  END
>  <Mol_ID> (1,356)
4416

>  <Formula> (1,356)
C34H44O19

>  <MolWeight> (1,356)
756.70176

>  <Cat> (1,356)
S9184

>  <Name> (1,356)
Forsythoside B

>  <Form> (1,356)
free base

>  <CAS> (1,356)
81525-13-5

$$$$
S9189 Oroxin A.cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,357)
4420

>  <Formula> (1,357)
C21H20O10

>  <MolWeight> (1,357)
432.3775

>  <Cat> (1,357)
S9189

>  <Name> (1,357)
Oroxin A

>  <Form> (1,357)
free base

>  <CAS> (1,357)
57396-78-8

$$$$
S9190 Oroxin B.cdx
csChFnd80/08032010512D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  6  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 25 29  1  1  0  0  0
  2 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  6  0  0  0
 34 39  1  6  0  0  0
 37 40  1  1  0  0  0
 35 41  1  1  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,358)
4421

>  <Formula> (1,358)
C27H30O15

>  <MolWeight> (1,358)
594.5181

>  <Cat> (1,358)
S9190

>  <Name> (1,358)
Oroxin B

>  <Form> (1,358)
free base

>  <CAS> (1,358)
114482-86-9

$$$$
S9192 Vitexin.cdx
csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.7594    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    7.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420    5.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    4.2008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3500    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    8.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    6.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    3.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    3.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3500    7.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    7.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    9.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    9.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    5.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    2.0738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7864    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0251    4.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5650    6.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    1.3632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1788    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0235    1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5660    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    4.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9972    3.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  1  0  0  0
 19 25  1  1  0  0  0
 19 23  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  6  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,359)
4422

>  <Formula> (1,359)
C21H20O10

>  <MolWeight> (1,359)
432.3775

>  <Cat> (1,359)
S9192

>  <Name> (1,359)
Vitexin

>  <Form> (1,359)
free base

>  <CAS> (1,359)
3681-93-4

$$$$
S9211 Eriocitrin.cdx
csChFnd80/08032010512D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    3.4968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6386    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1208    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    6.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1208    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3317    3.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    7.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2169    7.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3317    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    8.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    8.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    9.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    8.3935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2713    9.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4823    7.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823   10.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0606   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    8.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6933    9.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4823   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    7.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 14  1  1  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  6  0  0  0
 38 41  1  6  0  0  0
 38 39  1  0  0  0  0
 39 42  1  1  0  0  0
M  END
>  <Mol_ID> (1,360)
4431

>  <Formula> (1,360)
C27H32O15

>  <MolWeight> (1,360)
596.53398

>  <Cat> (1,360)
S9211

>  <Name> (1,360)
Eriocitrin

>  <Form> (1,360)
free base

>  <CAS> (1,360)
13463-28-0

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6349    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    6.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805    4.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,361)
4437

>  <Formula> (1,361)
C10H10O3

>  <MolWeight> (1,361)
178.1846

>  <Cat> (1,361)
S9221

>  <Name> (1,361)
Ferulaldehyde

>  <Form> (1,361)
free base

>  <CAS> (1,361)
458-36-6

$$$$
S9225 Santalol.cdx
csChFnd80/08032010512D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.0507    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8777    2.9596    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4663    1.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652    1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    3.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    1.7534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1420    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633    2.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6778    1.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9089    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1193    1.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255    3.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3421    2.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,362)
4443

>  <Formula> (1,362)
C15H24O

>  <MolWeight> (1,362)
220.35046

>  <Cat> (1,362)
S9225

>  <Name> (1,362)
Santalol

>  <Form> (1,362)
free base

>  <CAS> (1,362)
11031-45-1

$$$$
S9228 Schisandrin C.cdx
csChFnd80/08032010512D

 28 32  0  0  0  0  0  0  0  0999 V2000
    5.5768    4.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    5.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    4.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    6.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    3.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937    3.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712    5.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    5.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    3.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    7.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088    7.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0294    2.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    0.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    7.0260    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1573    6.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280    5.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    3.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849    8.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4781    0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2936    7.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    7.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962    9.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 22  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,363)
4446

>  <Formula> (1,363)
C22H24O6

>  <MolWeight> (1,363)
384.42236

>  <Cat> (1,363)
S9228

>  <Name> (1,363)
Schisandrin C

>  <Form> (1,363)
free base

>  <CAS> (1,363)
61301-33-5

$$$$
S9231 Schisanhenol.cdx
csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.2394    4.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395    4.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395    1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2394    1.2934    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2294    2.2834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2294    3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395    7.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2394    7.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9394    5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5228    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9394    8.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3394    8.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    8.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395    9.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395    5.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    7.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    5.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  1 12  2  0  0  0  0
  2  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 13  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
 19 20  1  0  0  0  0
 15 19  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
 23 24  1  0  0  0  0
 11 23  1  0  0  0  0
 25 26  1  0  0  0  0
 10 25  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,364)
4449

>  <Formula> (1,364)
C23H30O6

>  <MolWeight> (1,364)
402.4807

>  <Cat> (1,364)
S9231

>  <Name> (1,364)
Schisanhenol

>  <Form> (1,364)
free base

>  <CAS> (1,364)
69363-14-0

$$$$
S9234 Schaftoside.cdx
csChFnd80/08032010512D

 40 44  0  0  0  0  0  0  0  0999 V2000
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 40  1  0  0  0  0
 21  8  1  6  0  0  0
 32 11  1  1  0  0  0
M  END
>  <Mol_ID> (1,365)
4451

>  <Formula> (1,365)
C26H28O14

>  <MolWeight> (1,365)
564.49212

>  <Cat> (1,365)
S9234

>  <Name> (1,365)
Schaftoside

>  <CAS> (1,365)
51938-32-0

$$$$
S9243 Protosappanin B.cdx
csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.6273    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0273    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3595    0.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    7.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    7.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 13  2  0  0  0  0
 17 18  1  0  0  0  0
  7 17  1  6  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
  7 21  1  1  0  0  0
 11 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,366)
4458

>  <Formula> (1,366)
C16H16O6

>  <MolWeight> (1,366)
304.29464

>  <Cat> (1,366)
S9243

>  <Name> (1,366)
Protosappanin B

>  <CAS> (1,366)
102036-29-3

$$$$
S9246 Tiliroside.cdx
csChFnd80/08032010512D

 43 47  0  0  0  0  0  0  0  0999 V2000
   13.3284    7.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3317    6.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    8.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5391    8.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5458    5.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1210    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109    9.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566    6.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8968   10.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6894    8.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9640    8.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9707    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    3.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3384    3.5145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6861    9.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1815    6.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9169    2.1087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3418    2.1145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4719   10.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3889    8.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310    1.4116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7062    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559    1.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2813    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7384    3.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  1  0  0  0
 24 27  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 18 43  1  6  0  0  0
M  END
>  <Mol_ID> (1,367)
4460

>  <Formula> (1,367)
C30H26O13

>  <MolWeight> (1,367)
594.51964

>  <Cat> (1,367)
S9246

>  <Name> (1,367)
Tiliroside

>  <Form> (1,367)
free base

>  <CAS> (1,367)
20316-62-5

$$$$
S9248 Homoorientin.cdx
csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8530    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0426    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2436    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    6.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4241    1.4035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8546    1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    5.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4503    3.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.1043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0058    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4442    6.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6532    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4503    2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    5.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6475    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621    6.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0424    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621    7.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577    6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0755    8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4718    5.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4928    8.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  1  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  6  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,368)
4461

>  <Formula> (1,368)
C21H20O11

>  <MolWeight> (1,368)
448.3769

>  <Cat> (1,368)
S9248

>  <Name> (1,368)
Homoorientin

>  <CAS> (1,368)
4261-42-1

$$$$
S9250 Isosilybin.cdx
csChFnd80/08032010512D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,369)
4463

>  <Formula> (1,369)
C25H22O10

>  <MolWeight> (1,369)
482.43618

>  <Cat> (1,369)
S9250

>  <Name> (1,369)
Isosilybin

>  <Form> (1,369)
free base

>  <CAS> (1,369)
72581-71-6

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/08032010512D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.9111    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2970    3.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9111    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0922    2.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7468    5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947    1.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    5.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4922    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1198    5.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8235    6.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2048    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6407    4.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6371    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6829    8.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3492    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3368    5.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    7.6992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7329    2.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    8.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    6.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    7.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    5.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    5.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    6.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    8.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    7.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    6.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    4.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,370)
4472

>  <Formula> (1,370)
C27H22O12

>  <MolWeight> (1,370)
538.45638

>  <Cat> (1,370)
S9259

>  <Name> (1,370)
Lithospermic acid

>  <Form> (1,370)
free base

>  <CAS> (1,370)
28831-65-4

$$$$
S9272 Koumine.cdx
csChFnd80/08032010512D

 24 29  0  0  0  0  0  0  0  0999 V2000
    6.0424    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2507    3.5072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4590    4.2003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4590    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2507    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    3.4930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8333    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2499    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    1.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2405    7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033    4.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    2.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 11 14  2  0  0  0  0
  2  3  1  0  0  0  0
  9 18  1  1  0  0  0
  7  2  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
  5 20  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  1  0  0  0  0
  2 21  1  6  0  0  0
 10  3  1  0  0  0  0
 21 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  6  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,371)
4478

>  <Formula> (1,371)
C20H22N2O

>  <MolWeight> (1,371)
306.40148

>  <Cat> (1,371)
S9272

>  <Name> (1,371)
Koumine

>  <Form> (1,371)
free base

>  <CAS> (1,371)
1358-76-5

$$$$
S9274 Isochlorogenic acid B.cdx
csChFnd80/08032010512D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2811    4.2150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914    3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    4.2037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7124    5.6037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5021    6.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2854    5.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    5.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    7.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    2.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    8.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5621    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9868    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9913    9.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812   10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5665    9.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2038   10.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1993    7.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    3.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5534    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    5.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1864    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1907    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3988    1.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  6  0  0  0
  5 10  1  1  0  0  0
  1 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 15 17  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 28 30  1  0  0  0  0
 25 26  1  0  0  0  0
  3 25  1  6  0  0  0
M  END
>  <Mol_ID> (1,372)
4479

>  <Formula> (1,372)
C25H24O12

>  <MolWeight> (1,372)
516.45086

>  <Cat> (1,372)
S9274

>  <Name> (1,372)
Isochlorogenic acid B

>  <Form> (1,372)
free base

>  <CAS> (1,372)
14534-61-3

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/08032010512D

 25 26  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,373)
4485

>  <Formula> (1,373)
C20H18O5

>  <MolWeight> (1,373)
338.35392

>  <Cat> (1,373)
S9280

>  <Name> (1,373)
Demethoxycurcumin

>  <Form> (1,373)
free base

>  <CAS> (1,373)
22608-11-3

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/08032010512D

 37 39  0  0  0  0  0  0  0  0999 V2000
    9.6993    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    5.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6993    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    6.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.3881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    1.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    1.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8235    7.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,374)
4487

>  <Formula> (1,374)
C25H24O12

>  <MolWeight> (1,374)
516.45086

>  <Cat> (1,374)
S9282

>  <Name> (1,374)
Isochlorogenic acid A

>  <Form> (1,374)
free base

>  <CAS> (1,374)
2450-53-5

$$$$
S9284 Aloesin.cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 17  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  6  0  0  0
 15 23  1  6  0  0  0
 15 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,375)
4489

>  <Formula> (1,375)
C19H22O9

>  <MolWeight> (1,375)
394.37258

>  <Cat> (1,375)
S9284

>  <Name> (1,375)
Aloesin

>  <Form> (1,375)
free base

>  <CAS> (1,375)
30861-27-9

$$$$
S9288 Casticin.cdx
csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,376)
4493

>  <Formula> (1,376)
C19H18O8

>  <MolWeight> (1,376)
374.34142

>  <Cat> (1,376)
S9288

>  <Name> (1,376)
Casticin

>  <Form> (1,376)
free base

>  <CAS> (1,376)
479-91-4

$$$$
S9292 Dictamnine.cdx
csChFnd80/08032010512D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.8501    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1816    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    4.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825    4.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0050    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,377)
4496

>  <Formula> (1,377)
C12H9NO2

>  <MolWeight> (1,377)
199.20536

>  <Cat> (1,377)
S9292

>  <Name> (1,377)
Dictamnine

>  <Form> (1,377)
free base

>  <CAS> (1,377)
484-29-7

$$$$
S9293 Isoliquiritin.cdx
csChFnd80/08032010512D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.7077    5.6533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9099    6.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    6.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    4.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0985    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    5.6533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4648    3.5459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9099    3.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0985    4.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    4.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0739    6.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    2.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3210    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5298    5.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    3.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5298    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6848    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6984    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9072    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1095    2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9072    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3321    1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1095    3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5544    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3321    0.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2981    4.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5410    3.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7432    4.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,378)
4497

>  <Formula> (1,378)
C21H22O9

>  <MolWeight> (1,378)
418.39398

>  <Cat> (1,378)
S9293

>  <Name> (1,378)
Isoliquiritin

>  <CAS> (1,378)
5041-81-6

$$$$
S9298 Corylin.cdx
csChFnd80/08032010512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    4.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    5.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    3.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    4.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    5.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    2.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    1.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005    1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005    2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901    3.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9111    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1215    1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1215    2.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9111    3.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5000    1.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6008    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  1 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,379)
4501

>  <Formula> (1,379)
C20H16O4

>  <MolWeight> (1,379)
320.33864

>  <Cat> (1,379)
S9298

>  <Name> (1,379)
Corylin

>  <Form> (1,379)
free base

>  <CAS> (1,379)
53947-92-5

$$$$
S9299 Ginsenoside F1.cdx
csChFnd80/08032010512D

 49 53  0  0  0  0  0  0  0  0999 V2000
    6.3278    3.6306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5933    4.3360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7552    3.6306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0209    4.3569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3984    9.9377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7552    2.1369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8174   11.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5933    5.8299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4605   12.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8092    9.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8092   12.4896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3278    2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    1.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3278    6.5560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5146   11.2448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8797    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0209    5.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569    7.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7345    8.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004    3.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    4.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7096    5.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    2.1369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2034    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8797    5.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9668    6.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860   11.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381   13.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    4.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4523   13.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726    2.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    4.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    7.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7054    7.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9047   11.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5976    6.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0706    8.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5271   12.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2698    6.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4025    4.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    0.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    3.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2658    6.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 30  1  1  0  0  0
  8  2  1  0  0  0  0
 21  2  1  0  0  0  0
  2 32  1  6  0  0  0
  3  4  1  0  0  0  0
 22  3  1  0  0  0  0
  3 33  1  1  0  0  0
  3  6  1  0  0  0  0
 18  4  1  0  0  0  0
  4 46  1  6  0  0  0
  5 20  1  1  0  0  0
  7  5  1  0  0  0  0
 10  5  1  0  0  0  0
  6 14  1  0  0  0  0
 13  6  1  0  0  0  0
  6 45  1  6  0  0  0
  9  7  1  0  0  0  0
  7 28  1  6  0  0  0
 17  8  1  0  0  0  0
  8 44  1  1  0  0  0
  8 15  1  0  0  0  0
  9 29  1  1  0  0  0
  9 11  1  0  0  0  0
 16 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  6  0  0  0
 14 12  1  0  0  0  0
 24 13  1  0  0  0  0
 14 34  1  6  0  0  0
 15 18  1  0  0  0  0
 15 35  1  1  0  0  0
 16 37  1  1  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  1  0  0  0
 36 19  1  0  0  0  0
 19 40  1  6  0  0  0
 23 21  1  0  0  0  0
 25 22  1  0  0  0  0
 24 39  1  1  0  0  0
 25 24  1  0  0  0  0
 26 27  2  0  0  0  0
 42 26  1  0  0  0  0
 43 26  1  0  0  0  0
 27 38  1  0  0  0  0
 38 36  1  0  0  0  0
 41 37  1  0  0  0  0
 17 47  1  6  0  0  0
 13 48  1  1  0  0  0
 13 49  1  6  0  0  0
M  END
>  <Mol_ID> (1,380)
4502

>  <Formula> (1,380)
C36H62O9

>  <MolWeight> (1,380)
638.87208

>  <Cat> (1,380)
S9299

>  <Name> (1,380)
Ginsenoside F1

>  <Form> (1,380)
free base

>  <CAS> (1,380)
53963-43-2

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/08032010512D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   10.0083    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
 22 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,381)
4510

>  <Formula> (1,381)
C21H21ClO11

>  <MolWeight> (1,381)
484.83784

>  <Cat> (1,381)
S9312

>  <Name> (1,381)
Cyanidin-3-O-glucoside chloride

>  <Form> (1,381)
free base

>  <CAS> (1,381)
7084-24-4

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/08032010512D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8789    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    4.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6534    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    4.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6683    4.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    4.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    6.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    5.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    7.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    7.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    7.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4992    6.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    8.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4992    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 16 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,382)
4513

>  <Formula> (1,382)
C21H22O7

>  <MolWeight> (1,382)
386.39518

>  <Cat> (1,382)
S9315

>  <Name> (1,382)
Praeruptorin A

>  <Form> (1,382)
free base

>  <CAS> (1,382)
73069-25-7

$$$$
S9318 (20R)-Ginsenoside Rh1.cdx
csChFnd80/08032010512D

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.2142    7.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    6.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4285    5.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    6.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6365    7.7076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4285    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    5.6050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0714    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    7.7076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8635    8.4106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2858    8.4106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2858    9.8102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0714   10.5069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8635    9.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   10.5069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7143    9.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858   11.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    9.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   11.9130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2858   12.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    4.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    4.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    4.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143   12.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9222   11.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068   12.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4148   11.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    9.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4148   10.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6354   12.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    7.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714   11.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   13.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143   11.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    4.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    3.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0714    2.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2921    1.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5000    2.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5000    3.5087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2921    4.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    1.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    1.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9287    3.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  1  0  0  0
  5 19  1  1  0  0  0
 20 21  1  1  0  0  0
  3 22  1  0  0  0  0
  4 23  1  6  0  0  0
  3 24  1  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 11 27  1  6  0  0  0
 28 26  1  0  0  0  0
 29 28  2  0  0  0  0
 20 15  1  0  0  0  0
  9 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 10 33  1  6  0  0  0
  2 34  1  1  0  0  0
 13 35  1  1  0  0  0
 20 36  1  6  0  0  0
 15 37  1  6  0  0  0
  7 38  1  6  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 43 45  1  6  0  0  0
 41 46  1  6  0  0  0
 40 47  1  1  0  0  0
 42 48  1  1  0  0  0
 45 49  1  0  0  0  0
M  END
>  <Mol_ID> (1,383)
4515

>  <Formula> (1,383)
C36H62O9

>  <MolWeight> (1,383)
638.87208

>  <Cat> (1,383)
S9318

>  <Name> (1,383)
(20R)-Ginsenoside Rh1

>  <Form> (1,383)
free base

>  <CAS> (1,383)
80952-71-2

$$$$
S9319 Cryptochlorogenic acid.cdx
csChFnd80/08032010512D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.8119    2.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0243    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2368    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0243    4.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6616    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6616    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8657    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2959    2.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2963    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    2.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    2.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5994    2.8101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5994    4.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4287    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    4.2819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8061    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    4.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    2.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    4.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 16  1  1  1  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,384)
4516

>  <Formula> (1,384)
C16H18O9

>  <MolWeight> (1,384)
354.30872

>  <Cat> (1,384)
S9319

>  <Name> (1,384)
Cryptochlorogenic acid

>  <Form> (1,384)
free base

>  <CAS> (1,384)
905-99-7

$$$$
S9322 Neodiosmin.cdx
csChFnd80/08032010512D

 43 47  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 14  1  6  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  1  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 28 24  1  6  0  0  0
 25 29  1  0  0  0  0
 25 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 35  1  1  0  0  0
 31 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  1  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  1  0  0  0
 39 42  1  1  0  0  0
 39 40  1  0  0  0  0
 40 43  1  6  0  0  0
M  END
>  <Mol_ID> (1,385)
4519

>  <Formula> (1,385)
C28H32O15

>  <MolWeight> (1,385)
608.54468

>  <Cat> (1,385)
S9322

>  <Name> (1,385)
Neodiosmin

>  <Form> (1,385)
free base

>  <CAS> (1,385)
38665-01-9

$$$$
S5616 4-Methylcatechol.cdx
csChFnd80/08032010512D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,386)
4544

>  <Formula> (1,386)
C7H8O2

>  <MolWeight> (1,386)
124.13722

>  <Cat> (1,386)
S5616

>  <Name> (1,386)
4-Methylcatechol

>  <Target> (1,386)
Others

>  <Form> (1,386)
free base

>  <CAS> (1,386)
452-86-8

>  <URL> (1,386)
http://selleckchem.com/products/.html

$$$$
S5221 Diludine.cdx
csChFnd80/08032010512D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,387)
4549

>  <Formula> (1,387)
C13H19NO4

>  <MolWeight> (1,387)
253.29426

>  <Cat> (1,387)
S5221

>  <Name> (1,387)
Diludine

>  <Target> (1,387)
Others

>  <CAS> (1,387)
1149-23-1

>  <URL> (1,387)
http://selleckchem.com/products/.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,388)
4573

>  <Formula> (1,388)
C10H14O2

>  <MolWeight> (1,388)
166.21696

>  <Cat> (1,388)
S4997

>  <Name> (1,388)
4-Butylresorcinol

>  <Target> (1,388)
Tyrosinase

>  <CAS> (1,388)
18979-61-8

>  <URL> (1,388)
http://selleckchem.com/products/.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/08032010512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    0.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    4.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,389)
4574

>  <Formula> (1,389)
C14H14N2O

>  <MolWeight> (1,389)
226.27376

>  <Cat> (1,389)
S5416

>  <Name> (1,389)
Metyrapone

>  <Target> (1,389)
"Cytochrome P450
Autophagy"

>  <Form> (1,389)
free base

>  <CAS> (1,389)
54-36-4

>  <URL> (1,389)
http://selleckchem.com/products/.html

$$$$
S5450 Sofalcone.cdx
csChFnd80/08032010512D

 33 34  0  0  0  0  0  0  0  0999 V2000
    7.2684    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    4.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4850    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9095    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    4.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    6.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    7.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    7.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5512    2.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661    2.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7662    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9779    0.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1887    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4008    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6123    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8241    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6123    2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,390)
4575

>  <Formula> (1,390)
C27H30O6

>  <MolWeight> (1,390)
450.5235

>  <Cat> (1,390)
S5450

>  <Name> (1,390)
Sofalcone

>  <Target> (1,390)
Autophagy

>  <Form> (1,390)
free base

>  <CAS> (1,390)
64506-49-6

>  <URL> (1,390)
http://selleckchem.com/products/.html

$$$$
S5641 Rhodamine B.cdx
csChFnd80/08032010512D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2784    4.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    4.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931    4.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    6.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    6.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8638    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9061    4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741    8.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    8.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9061    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    9.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6931    5.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9061    6.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    2.1026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    2.1026    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2305    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5569    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8076    0.7400    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,391)
4599

>  <Formula> (1,391)
C28H31ClN2O3

>  <MolWeight> (1,391)
479.01034

>  <Cat> (1,391)
S5641

>  <Name> (1,391)
Rhodamine B

>  <Target> (1,391)
Others

>  <CAS> (1,391)
81-88-9

>  <URL> (1,391)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/08032010512D

 25 29  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,392)
4600

>  <Formula> (1,392)
C20H18NO4+

>  <MolWeight> (1,392)
336.36122

>  <Cat> (1,392)
S9046

>  <Name> (1,392)
Berberine

>  <Form> (1,392)
free base

>  <CAS> (1,392)
2086-83-1

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/08032010512D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0560    2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    2.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    2.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    6.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    7.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    4.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843    2.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9287    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1067    2.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3545    2.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5307    2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5307    4.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7065    2.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3293    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
  6 10  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,393)
4601

>  <Formula> (1,393)
C14H22ClN3O5

>  <MolWeight> (1,393)
347.79458

>  <Cat> (1,393)
S9047

>  <Name> (1,393)
Leonurine Hydrochloride

>  <Form> (1,393)
free base

>  <CAS> (1,393)
24735-18-0

$$$$
S9038 Calycosin.cdx
csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0707    4.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    5.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    2.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    5.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    3.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7165    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9317    1.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    5.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1413    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,394)
4603

>  <Formula> (1,394)
C16H12O5

>  <MolWeight> (1,394)
284.26348

>  <Cat> (1,394)
S9038

>  <Name> (1,394)
Calycosin

>  <Form> (1,394)
free base

>  <CAS> (1,394)
20575-57-9

$$$$
S9041 Corosolic acid.cdx
csChFnd80/08032010512D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2808    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    3.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2808    4.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0640    3.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4768    6.2736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6938    5.5813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8469    4.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6299    2.0982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4130    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    6.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    4.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    2.0982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8058    4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4768    7.6584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1960    3.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4768    3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    4.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8058    3.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728    8.3928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9107    7.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9809    5.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    8.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6519    9.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.8955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559    4.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
 10  1  2  0  0  0  0
  2  7  1  0  0  0  0
  8  2  1  0  0  0  0
 11  2  1  0  0  0  0
  2 25  1  1  0  0  0
  4  3  1  0  0  0  0
 16  3  1  0  0  0  0
  3 27  1  6  0  0  0
 17  4  1  0  0  0  0
  4 29  1  1  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
 14  5  1  0  0  0  0
  5 36  1  1  0  0  0
  6 13  1  1  0  0  0
 19  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  6  0  0  0
  9  8  1  0  0  0  0
  8 37  1  6  0  0  0
  8 20  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 12  9  1  0  0  0  0
 18 10  1  0  0  0  0
 15 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  1  0  0  0
 22 13  2  0  0  0  0
 28 13  1  0  0  0  0
 23 14  1  0  0  0  0
 14 33  1  1  0  0  0
 15 30  1  6  0  0  0
 16 19  1  0  0  0  0
 20 17  1  0  0  0  0
 21 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 34  1  6  0  0  0
M  END
>  <Mol_ID> (1,395)
4604

>  <Formula> (1,395)
C30H48O4

>  <MolWeight> (1,395)
472.69972

>  <Cat> (1,395)
S9041

>  <Name> (1,395)
Corosolic acid

>  <Form> (1,395)
free base

>  <CAS> (1,395)
4547-24-4

$$$$
S9032 Sanguinarine.cdx
csChFnd80/08032010512D

 25 30  0  0  0  0  0  0  0  0999 V2000
    7.0042    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0044    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6417    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6415    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6821    5.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1128    6.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    6.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    2.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 24  1  0  0  0  0
 21 23  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,396)
4609

>  <Formula> (1,396)
C20H14NO4+

>  <MolWeight> (1,396)
332.32946

>  <Cat> (1,396)
S9032

>  <Name> (1,396)
Sanguinarine

>  <Form> (1,396)
free base

>  <CAS> (1,396)
2447-54-3

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/08032010512D

 48 52  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2707    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8885    7.3641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2199    6.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2099    7.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5622    7.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5521    8.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9044    8.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1898    9.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5570    7.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3211    8.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    6.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8558    6.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 28 35  1  6  0  0  0
 27 36  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 40  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  1  1  0  0  0
 28 42  1  1  0  0  0
 37 43  1  1  0  0  0
 13  1  1  1  0  0  0
 36 44  1  1  0  0  0
 19 45  1  6  0  0  0
 39 46  1  6  0  0  0
 22 47  1  1  0  0  0
 27 48  1  6  0  0  0
M  END
>  <Mol_ID> (1,397)
4611

>  <Formula> (1,397)
C36H62O8

>  <MolWeight> (1,397)
622.87268

>  <Cat> (1,397)
S9036

>  <Name> (1,397)
(20R)Ginsenoside Rh2

>  <Form> (1,397)
free base

>  <CAS> (1,397)
112246-15-8

$$$$
S9042 Wedelolactone.cdx
csChFnd80/08032010512D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.9691    3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936    2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    4.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    1.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    3.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290    4.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    1.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455    3.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4023    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    5.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9700    2.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4424    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3621    2.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1865    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
 17  3  2  0  0  0  0
 10  4  1  0  0  0  0
  4  8  2  0  0  0  0
  7  5  2  0  0  0  0
 11  5  1  0  0  0  0
  6  7  1  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  1  0  0  0  0
 15 10  2  0  0  0  0
 19 10  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 18 13  2  0  0  0  0
 20 14  1  0  0  0  0
 16 14  1  0  0  0  0
 15 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,398)
4612

>  <Formula> (1,398)
C16H10O7

>  <MolWeight> (1,398)
314.2464

>  <Cat> (1,398)
S9042

>  <Name> (1,398)
Wedelolactone

>  <Form> (1,398)
free base

>  <CAS> (1,398)
524-12-9

$$$$
S9021 (20R)Ginsenoside Rg3.cdx
csChFnd80/08032010512D

 59 64  0  0  0  0  0  0  0  0999 V2000
    8.4903    5.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0660    5.6035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0609    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    6.3038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6380    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    7.7038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6326    8.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    8.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2761    7.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    9.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464   10.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8507    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0663    1.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.1003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142    1.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    3.5004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6365    4.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005    6.3235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6882    7.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8914    8.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    5.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0220    4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287    4.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264    6.3448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3419    5.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    7.7620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7431    8.4778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9074    7.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0810    8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8924    9.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0610   10.3179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8471   12.2075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1850   11.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2233   12.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5541   12.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5853   13.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9232   12.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2858   14.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0040   13.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7308    9.8738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5152   10.5682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3049    9.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172    8.4565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    7.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1017    9.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2678   13.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5029   11.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4887    4.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172    7.0565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    9.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4610   10.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8678   11.2622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13  4  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  1  0  0  0
 38 47  1  0  0  0  0
 34 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 33 50  1  0  0  0  0
 50 51  1  0  0  0  0
 26 51  1  0  0  0  0
 30 51  1  0  0  0  0
 51 52  1  1  0  0  0
 39 53  1  6  0  0  0
 48 54  1  1  0  0  0
 24  1  1  1  0  0  0
  2  1  1  1  0  0  0
 30 55  1  6  0  0  0
 50 56  1  6  0  0  0
 33 57  1  1  0  0  0
 38 58  1  6  0  0  0
 47 59  1  1  0  0  0
M  END
>  <Mol_ID> (1,399)
4621

>  <Formula> (1,399)
C42H72O13

>  <MolWeight> (1,399)
785.01328

>  <Cat> (1,399)
S9021

>  <Name> (1,399)
(20R)Ginsenoside Rg3

>  <Form> (1,399)
free base

>  <CAS> (1,399)
38243-03-7

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/08032010512D

 59 64  0  0  0  0  0  0  0  0999 V2000
   14.9481    8.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6888    7.7888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9205    5.5735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1002    7.7888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3595    8.5117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7078    3.4979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1331    6.2729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7078    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9481    9.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6846    6.2729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1002    6.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4952    1.3991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9205    4.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    4.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1331    7.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    7.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2359    2.1220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6888   10.7038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9205    8.4184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2593    3.5212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3595    9.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2308   10.3541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3457    5.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5584    6.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2540    8.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6888    6.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    8.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3595    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0703    9.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7204   11.6599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5584    7.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2417   14.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8220   13.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    5.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    8.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    7.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6888   12.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6888    8.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    9.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0908   12.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    9.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2608    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4462   13.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0730   11.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   10.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    5.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4146   12.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3091   15.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6642   15.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248   11.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    4.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3595    7.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5831   10.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
 26  1  1  0  0  0  0
  1 40  1  6  0  0  0
  5  2  1  0  0  0  0
 27  2  1  0  0  0  0
  2 42  1  1  0  0  0
  3  7  1  0  0  0  0
 10  3  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
 28  4  1  0  0  0  0
  4 43  1  1  0  0  0
  4 11  1  0  0  0  0
  5 58  1  6  0  0  0
  5 22  1  0  0  0  0
  6 13  1  1  0  0  0
  8  6  1  0  0  0  0
 14  6  1  0  0  0  0
  7 24  1  1  0  0  0
 15  7  1  0  0  0  0
 12  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  9  1  0  0  0  0
 23  9  1  0  0  0  0
  9 56  1  1  0  0  0
 10 36  1  1  0  0  0
 10 17  1  0  0  0  0
 11 29  1  0  0  0  0
 16 11  1  0  0  0  0
 11 57  1  6  0  0  0
 12 37  1  1  0  0  0
 12 18  1  0  0  0  0
 21 14  1  0  0  0  0
 20 15  1  0  0  0  0
 25 16  1  0  0  0  0
 47 16  1  0  0  0  0
 48 16  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  6  0  0  0
 18 21  1  0  0  0  0
 18 39  1  6  0  0  0
 22 19  1  0  0  0  0
 19 41  1  1  0  0  0
 20 45  1  1  0  0  0
 21 46  1  1  0  0  0
 31 23  1  0  0  0  0
 23 30  1  0  0  0  0
 25 24  1  1  0  0  0
 32 25  1  0  0  0  0
 30 26  1  0  0  0  0
 29 27  1  0  0  0  0
 32 28  1  0  0  0  0
 31 44  1  1  0  0  0
 50 31  1  0  0  0  0
 31 53  1  6  0  0  0
 33 34  2  0  0  0  0
 54 33  1  0  0  0  0
 55 33  1  0  0  0  0
 34 49  1  0  0  0  0
 51 45  1  0  0  0  0
 52 46  1  0  0  0  0
 49 50  1  0  0  0  0
 23 59  1  6  0  0  0
M  END
>  <Mol_ID> (1,400)
4622

>  <Formula> (1,400)
C42H72O13

>  <MolWeight> (1,400)
785.01328

>  <Cat> (1,400)
S9022

>  <Name> (1,400)
20S-Ginsenoside Rg3

>  <Form> (1,400)
free base

>  <CAS> (1,400)
14197-60-5

$$$$
S9040 Maslinic acid.cdx
csChFnd80/08032010512D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0710    3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2863    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8803    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    4.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8803    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    6.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.9336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4401    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    5.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5160    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9563    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8630    4.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    8.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.9336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124    5.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    3.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703    4.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 29  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
>  <Mol_ID> (1,401)
4623

>  <Formula> (1,401)
C30H48O4

>  <MolWeight> (1,401)
472.69972

>  <Cat> (1,401)
S9040

>  <Name> (1,401)
Maslinic acid

>  <Form> (1,401)
free base

>  <CAS> (1,401)
4373-41-5

$$$$
S9344 DL-Methionine.cdx
csChFnd80/08032010512D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,402)
4642

>  <Formula> (1,402)
C5H11NO2S

>  <MolWeight> (1,402)
149.21134

>  <Cat> (1,402)
S9344

>  <Name> (1,402)
DL-Methionine

>  <Form> (1,402)
free base

>  <CAS> (1,402)
59-51-8

$$$$
S9338 Octyl gallate.cdx
csChFnd80/08032010512D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6508    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    3.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    5.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    4.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261    3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3510    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5621    4.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7758    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,403)
4658

>  <Formula> (1,403)
C15H22O5

>  <MolWeight> (1,403)
282.33218

>  <Cat> (1,403)
S9338

>  <Name> (1,403)
Octyl gallate

>  <Form> (1,403)
free base

>  <CAS> (1,403)
1034-01-1

$$$$
GI254023X.cdx
csChFnd80/08032010512D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  6  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,404)
4675

>  <Formula> (1,404)
C21H33N3O4

>  <MolWeight> (1,404)
391.50442

>  <Cat> (1,404)
S8660

>  <Name> (1,404)
GI254023X

>  <Synonyms> (1,404)
GI 4023

>  <Target> (1,404)
Immunology & Inflammation related

>  <Form> (1,404)
free base

>  <CAS> (1,404)
260264-93-5

>  <URL> (1,404)
http://selleckchem.com/products/gi254023x.html

$$$$
S5652 Elbasvir.cdx
csChFnd80/08032010512D

 67 75  0  0  0  0  0  0  0  0999 V2000
    7.0473    6.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    7.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372    8.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6907    9.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   10.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139    8.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581    7.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    8.5545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7651    7.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    7.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    9.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2138    3.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    4.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5525    3.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    5.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    3.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    6.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    6.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    9.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2628    8.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684    7.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4684    6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577    5.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041    5.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6247    7.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041    8.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0211    6.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8466    8.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2360    7.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8119    6.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9876    5.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5895    5.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7686    4.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3721    4.6284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7785    3.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5828    2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0062    0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6154    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3706    3.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2049    6.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0321    5.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3586    5.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3586    7.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0321    7.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3423    5.3007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4330    6.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6029    5.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2423    3.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8457    3.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8526    3.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4989    3.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2134    1.6522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6142    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3184    2.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3184    0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3968    0.6321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0431    0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6746    2.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6962    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3423    6.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  2  0  0  0  0
  8 24  1  6  0  0  0
  2 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28  1  2  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 37 32  2  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  1  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 40 45  1  0  0  0  0
 29 39  1  0  0  0  0
 35 46  1  0  0  0  0
 47 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 46  2  0  0  0  0
 51 48  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 55 51  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 58 62  1  6  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 51 67  1  1  0  0  0
M  END
>  <Mol_ID> (1,405)
4676

>  <Formula> (1,405)
C49H55N9O7

>  <MolWeight> (1,405)
882.0171

>  <Cat> (1,405)
S5652

>  <Name> (1,405)
Elbasvir

>  <Synonyms> (1,405)
MK8742

>  <Target> (1,405)
HCV Protease

>  <Form> (1,405)
free base

>  <CAS> (1,405)
1370468-36-2

>  <URL> (1,405)
http://selleckchem.com/products/elbasvir.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,406)
4695

>  <Formula> (1,406)
C20H21N3O2

>  <MolWeight> (1,406)
335.39964

>  <Cat> (1,406)
S8049

>  <Name> (1,406)
Tubastatin A

>  <Target> (1,406)
others

>  <CAS> (1,406)
1252003-15-8

>  <URL> (1,406)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.0397    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1244    2.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9154    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0470    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    3.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    2.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244    0.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,407)
4726

>  <Formula> (1,407)
C6H10O6

>  <MolWeight> (1,407)
178.14

>  <Cat> (1,407)
S4676

>  <Name> (1,407)
Gluconolactone

>  <Synonyms> (1,407)
N/A

>  <Target> (1,407)
Others

>  <Form> (1,407)
Free Base

>  <CAS> (1,407)
90-80-2

>  <URL> (1,407)
http://www.selleckchem.com/products/gluconolactone.html

$$$$

csChFnd80/08032010512D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    1.2125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3314    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,408)
4729

>  <Formula> (1,408)
C4H7NO2S

>  <MolWeight> (1,408)
133.16888

>  <Cat> (1,408)
S4993

>  <Name> (1,408)
Timonacic

>  <Synonyms> (1,408)
Thiazolidine-4-carboxylic acid; Detoxepa; Hepalidine; 1,3-Thiazolidine-4-carboxylic acid

>  <Target> (1,408)
Others

>  <Form> (1,408)
Free Base

>  <CAS> (1,408)
444-27-9

>  <URL> (1,408)
http://www.selleckchem.com/products/timonacic.html

$$$$

csChFnd80/08032010512D

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9800    5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    5.9375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    7.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7800    5.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,409)
4731

>  <Formula> (1,409)
C29H37N7O5S

>  <MolWeight> (1,409)
595.71298

>  <Cat> (1,409)
S5078

>  <Name> (1,409)
Osimertinib mesylate

>  <Synonyms> (1,409)
AZD9291 mesylate

>  <Target> (1,409)
EGFR

>  <Form> (1,409)
mesylate

>  <CAS> (1,409)
1421373-66-1

>  <URL> (1,409)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,410)
4743

>  <Formula> (1,410)
C12H12ClN

>  <MolWeight> (1,410)
205.68338

>  <Cat> (1,410)
S5604

>  <Name> (1,410)
Diphenylamine Hydrochloride

>  <Synonyms> (1,410)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (1,410)
Others

>  <Form> (1,410)
Hydrochloride

>  <CAS> (1,410)
537-67-7

>  <URL> (1,410)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/08032010512D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4199    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    3.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  3  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,411)
4744

>  <Formula> (1,411)
C5H3N3

>  <MolWeight> (1,411)
105.09742

>  <Cat> (1,411)
S5611

>  <Name> (1,411)
2-cyano-Pyrimidine

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
Cysteine Protease

>  <Form> (1,411)
Free Base

>  <CAS> (1,411)
14080-23-0

>  <URL> (1,411)
http://www.selleckchem.com/products/2-cyano-pyrimidine.html

$$$$

csChFnd80/08032010512D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,412)
4761

>  <Formula> (1,412)
C15H8N2O2

>  <MolWeight> (1,412)
248.23622

>  <Cat> (1,412)
S5686

>  <Name> (1,412)
Tryptanthrin

>  <Synonyms> (1,412)
N/A

>  <Target> (1,412)
Immunology & Inflamm

>  <Form> (1,412)
Free Base

>  <CAS> (1,412)
13220-57-0

>  <URL> (1,412)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    5.0229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602    7.4870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    8.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602    9.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7276    8.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    9.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243    9.2511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   10.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5750   11.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9469   11.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,413)
4768

>  <Formula> (1,413)
C16H16N4O2S2

>  <MolWeight> (1,413)
360.45384

>  <Cat> (1,413)
S5696

>  <Name> (1,413)
JNJ0966

>  <Synonyms> (1,413)
N/A

>  <Target> (1,413)
Others

>  <Form> (1,413)
Free Base

>  <CAS> (1,413)
315705-75-0

>  <URL> (1,413)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/08032010512D

 60 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    3.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    2.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    2.4241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4193    3.7885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6189    3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0659    4.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    3.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478    5.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    3.3755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636    4.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169    9.2942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4214    8.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3420    7.3896    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.9883    7.0331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2313    8.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1818   12.7501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4710   13.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4043   12.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6922   11.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3186   11.3503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9746   13.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2714   10.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2653   14.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6709    9.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7570   12.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5498   13.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3322   12.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1250   13.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9074   12.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0326   14.5604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2329   14.5735    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9047   11.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6941   10.7072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   13.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897   12.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877   11.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743   10.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   11.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572   12.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782   13.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1148   10.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4809    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3572    4.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0972    5.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263    6.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7354    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2015    5.1219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9606    8.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2697    8.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4213    8.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8196    6.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3243    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    1.2664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288    6.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5947    4.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9171    5.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 28  1  0  0  0  0
  5  4  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  7  8  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 15  1  0  0  0  0
 31 33  1  0  0  0  0
  6  5  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
  7  9  2  0  0  0  0
  4  6  1  0  0  0  0
  8 10  1  0  0  0  0
 32 37  2  0  0  0  0
 35 36  2  0  0  0  0
 36 39  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  2  0  0  0  0
 10  2  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 19 20  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
  1  3  1  0  0  0  0
 35 44  1  0  0  0  0
 14 44  1  1  0  0  0
 10 11  2  0  0  0  0
 17 45  1  6  0  0  0
 10 12  2  0  0  0  0
  2  1  1  0  0  0  0
 45 46  2  0  0  0  0
 20 21  1  0  0  0  0
 45 47  1  0  0  0  0
 21 22  1  0  0  0  0
 16 48  1  0  0  0  0
 22 23  1  0  0  0  0
 48 49  1  0  0  0  0
 23 19  1  0  0  0  0
 48 50  2  0  0  0  0
  2 13  1  0  0  0  0
 49 51  1  0  0  0  0
 19 24  1  0  0  0  0
 51 52  1  0  0  0  0
 25 52  1  0  0  0  0
  3  2  1  0  0  0  0
 52 53  2  0  0  0  0
 23 25  1  0  0  0  0
 49 54  1  1  0  0  0
 19 26  1  1  0  0  0
 23 27  1  6  0  0  0
  5 47  1  6  0  0  0
  5  7  1  1  0  0  0
  4 55  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 59  1  0  0  0  0
 54 60  1  0  0  0  0
M  END
>  <Mol_ID> (1,414)
4776

>  <Formula> (1,414)
C38H46F4N6O9S

>  <MolWeight> (1,414)
838.8652528

>  <Cat> (1,414)
S5720

>  <Name> (1,414)
Glecaprevir

>  <Synonyms> (1,414)
N/A

>  <Target> (1,414)
HCV Protease

>  <Form> (1,414)
Free Base

>  <CAS> (1,414)
1365970-03-1

>  <URL> (1,414)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/08032010512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1938    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4869    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    0.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786    2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    0.0453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870    2.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,415)
4797

>  <Formula> (1,415)
C12H12N2

>  <MolWeight> (1,415)
184.23708

>  <Cat> (1,415)
S5752

>  <Name> (1,415)
Abametapir

>  <Synonyms> (1,415)
HA-44, BRN 0123183

>  <Target> (1,415)
Others

>  <Form> (1,415)
Free Base

>  <CAS> (1,415)
1762-34-1

>  <URL> (1,415)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/08032010512D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2817    7.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    8.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    7.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    8.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    6.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    6.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    6.3641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    5.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    2.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    7.9616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    9.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270    6.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115    8.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    3.4287    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6965    3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    4.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4914    3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  6  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  4 22  1  0  0  0  0
  2  6  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,416)
4799

>  <Formula> (1,416)
C16H20N7O6PS

>  <MolWeight> (1,416)
469.412061

>  <Cat> (1,416)
S5754

>  <Name> (1,416)
Baricitinib phosphate

>  <Synonyms> (1,416)
INCB-028050 phosphate, LY-3009104 phosphate 

>  <Target> (1,416)
JAK

>  <Form> (1,416)
phosphate

>  <CAS> (1,416)
1187595-84-1

>  <URL> (1,416)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/08032010512D

 21 20  0  0  0  0  0  0  0  0999 V2000
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,417)
4804

>  <Formula> (1,417)
C19H34O2

>  <MolWeight> (1,417)
294.47206

>  <Cat> (1,417)
S5759

>  <Name> (1,417)
Methyl linoleate

>  <Synonyms> (1,417)
Linoleic acid methyl ester

>  <Target> (1,417)
Others

>  <Form> (1,417)
Free Base

>  <CAS> (1,417)
112-63-0

>  <URL> (1,417)
http://www.selleckchem.com/products/methyl-linoleate.html

$$$$

csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 16 21  1  0  0  0  0
 13 22  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,418)
4816

>  <Formula> (1,418)
C17H13N3O2

>  <MolWeight> (1,418)
291.30402

>  <Cat> (1,418)
S5772

>  <Name> (1,418)
AS-8351

>  <Synonyms> (1,418)
N/A

>  <Target> (1,418)
Histone Demethylase

>  <Form> (1,418)
Free Base

>  <CAS> (1,418)
796-42-9

>  <URL> (1,418)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/08032010512D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7921    1.5112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    3.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    3.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    1.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3781    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,419)
4828

>  <Formula> (1,419)
C16H17BrN2S

>  <MolWeight> (1,419)
349.28858

>  <Cat> (1,419)
S5791

>  <Name> (1,419)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (1,419)
N/A

>  <Target> (1,419)
p53

>  <Form> (1,419)
hydrobromide 

>  <CAS> (1,419)
511296-88-1

>  <URL> (1,419)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/08032010512D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,420)
4837

>  <Formula> (1,420)
C5H10N2O2S

>  <MolWeight> (1,420)
162.2101

>  <Cat> (1,420)
S5804

>  <Name> (1,420)
N-Acetylcysteine amide

>  <Synonyms> (1,420)
N/A

>  <Target> (1,420)
Immunology & Inflamm

>  <Form> (1,420)
Free Base

>  <CAS> (1,420)
38520-57-9

>  <URL> (1,420)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/08032010512D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8976    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    4.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    2.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7466    2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9467    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    2.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0421    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,421)
4842

>  <Formula> (1,421)
C11H15BrN2O

>  <MolWeight> (1,421)
271.1536

>  <Cat> (1,421)
S5810

>  <Name> (1,421)
UF010

>  <Synonyms> (1,421)
N/A

>  <Target> (1,421)
HDAC

>  <Form> (1,421)
Free Base

>  <CAS> (1,421)
537672-41-6 

>  <URL> (1,421)
http://www.selleckchem.com/products/uf010.html

$$$$

csChFnd80/08032010512D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.8955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    1.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (1,422)
4843

>  <Formula> (1,422)
C5H10ClN3S

>  <MolWeight> (1,422)
179.671

>  <Cat> (1,422)
S5811

>  <Name> (1,422)
Kevetrin hydrochloride

>  <Synonyms> (1,422)
Thioureidobutyronitrile HCl

>  <Target> (1,422)
p53

>  <Form> (1,422)
hydrochloride

>  <CAS> (1,422)
66592-89-0

>  <URL> (1,422)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.3030    3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3030    1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    4.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931    4.5314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5930    3.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    5.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    5.4313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.1449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4479    0.1726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4755    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7222    3.9935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6500    3.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3264    3.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0812    4.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1523    5.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4719    5.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    4.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515    5.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    2.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    6.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    6.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 10 18  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 21 24  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,423)
4846

>  <Formula> (1,423)
C18H19F3N2O4S2

>  <MolWeight> (1,423)
448.4796696

>  <Cat> (1,423)
S5815

>  <Name> (1,423)
WAY-316606

>  <Synonyms> (1,423)
N/A

>  <Target> (1,423)
Wnt/beta-catenin

>  <Form> (1,423)
Free Base

>  <CAS> (1,423)
915759-45-4

>  <URL> (1,423)
http://www.selleckchem.com/products/way-316606.html

$$$$

csChFnd80/08032010512D

 87 96  0  0  0  0  0  0  0  0999 V2000
   13.1842    9.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5670    9.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1943   10.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5487    8.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4481    8.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0687   11.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9469    9.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4133   11.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1659    8.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1842    7.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8308    8.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4515   11.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3325   10.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8548    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2892    2.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6720    2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2993    3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6537    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5531    1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1737    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0519    2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183    4.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2709    1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2892    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9358    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5565    4.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8045    3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4375    3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5920    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3796    3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672    2.7848    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3796    4.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672    5.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547    4.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    5.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    4.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    5.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    4.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    6.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9879    6.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0832    5.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5943    7.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6590    5.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8439    3.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4152    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6843    9.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5731    6.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5168    3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9287    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4942    4.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3977   10.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2754    9.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1176    3.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2519    3.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6897   11.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8101   10.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5716   10.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5763    8.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8745    2.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0452    4.5645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.2707   11.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3896   13.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5238   11.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1722   10.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7827   13.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4747   11.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4696    9.3587    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 38  2  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  2  0  0  0  0
 36 42  1  0  0  0  0
 36 38  1  0  0  0  0
 40 43  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 50 51  2  0  0  0  0
 51 53  1  0  0  0  0
 52 54  2  0  0  0  0
 53 55  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  2  0  0  0  0
 60 63  2  0  0  0  0
 60 64  1  0  0  0  0
 61 65  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  0  0  0  0
 63 69  1  0  0  0  0
 64 70  2  0  0  0  0
 65 71  1  0  0  0  0
 65 72  2  0  0  0  0
 66 68  2  0  0  0  0
 66 73  1  0  0  0  0
 69 74  2  0  0  0  0
 70 74  1  0  0  0  0
 71 75  2  0  0  0  0
 71 76  1  0  0  0  0
 72 77  1  0  0  0  0
 72 78  1  0  0  0  0
 73 80  1  0  0  0  0
 73 79  2  0  0  0  0
 75 81  1  0  0  0  0
 75 82  1  0  0  0  0
 76 83  2  0  0  0  0
 77 84  1  0  0  0  0
 77 81  2  0  0  0  0
 82 85  2  0  0  0  0
 83 85  1  0  0  0  0
 84 86  2  0  0  0  0
 84 87  1  0  0  0  0
M  END
>  <Mol_ID> (1,424)
4847

>  <Formula> (1,424)
C75H70N6O6

>  <MolWeight> (1,424)
1151.3949

>  <Cat> (1,424)
S5816

>  <Name> (1,424)
pyrvinium

>  <Synonyms> (1,424)
N/A

>  <Target> (1,424)
Anti-infection

>  <Form> (1,424)
Free Base

>  <CAS> (1,424)
3546-41-6

>  <URL> (1,424)
http://www.selleckchem.com/products/pyrvinium.html

$$$$

csChFnd80/08032010512D

 30 34  0  0  0  0  0  0  0  0999 V2000
    8.3150    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.8306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 18 23  2  0  0  0  0
 14 22  1  0  0  0  0
 12 14  1  0  0  0  0
  2 12  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
  3 24  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,425)
4849

>  <Formula> (1,425)
C21H16FN7O

>  <MolWeight> (1,425)
401.3964432

>  <Cat> (1,425)
S5818

>  <Name> (1,425)
acalisib (GS-9820)

>  <Synonyms> (1,425)
CAL-120

>  <Target> (1,425)
PI3K

>  <Form> (1,425)
Free Base

>  <CAS> (1,425)
870281-34-8

>  <URL> (1,425)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

csChFnd80/08032010512D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.4534    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    2.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    2.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    5.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    5.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    6.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    5.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    2.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    2.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    5.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9404    5.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1528    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2992    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6686    2.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3686    3.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4318    4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2380    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7229    6.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0544    6.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3454    8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3050    9.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9736    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6825    7.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3706    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,426)
4864

>  <Formula> (1,426)
C24H29N5O3

>  <MolWeight> (1,426)
435.51876

>  <Cat> (1,426)
S8772

>  <Name> (1,426)
LY 3200882 

>  <Synonyms> (1,426)
N/A

>  <Target> (1,426)
TGF-beta/Smad

>  <Form> (1,426)
Free Base

>  <CAS> (1,426)
1898283-02-7

>  <URL> (1,426)
http://www.selleckchem.com/products/ly3200882.html

$$$$

csChFnd80/08032010512D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,427)
4865

>  <Formula> (1,427)
C15H16N2O2

>  <MolWeight> (1,427)
256.29974

>  <Cat> (1,427)
S8773

>  <Name> (1,427)
TH34

>  <Synonyms> (1,427)
N/A

>  <Target> (1,427)
HDAC

>  <Form> (1,427)
Free Base

>  <CAS> (1,427)
2196203-96-8

>  <URL> (1,427)
http://www.selleckchem.com/products/th34.html

$$$$

csChFnd80/08032010512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    4.9047    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791    1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9298    2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9298    3.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7207    4.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4934    3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    1.4526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7207    5.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    6.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    7.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    8.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037    7.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037    6.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,428)
4867

>  <Formula> (1,428)
C18H13F2N3O3S

>  <MolWeight> (1,428)
389.3759264

>  <Cat> (1,428)
S8776

>  <Name> (1,428)
WM-1119

>  <Synonyms> (1,428)
N/A

>  <Target> (1,428)
Histone Acetyltransf

>  <Form> (1,428)
Free Base

>  <CAS> (1,428)
2055397-28-7

>  <URL> (1,428)
http://www.selleckchem.com/products/wm-1119.html

$$$$

csChFnd80/08032010512D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.9876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 15 20  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,429)
4871

>  <Formula> (1,429)
C22H21F3N6O2

>  <MolWeight> (1,429)
458.4363496

>  <Cat> (1,429)
S8801

>  <Name> (1,429)
CC-90003

>  <Synonyms> (1,429)
N/A

>  <Target> (1,429)
ERK

>  <Form> (1,429)
Free Base

>  <CAS> (1,429)
1621999-82-3

>  <URL> (1,429)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/08032010512D

 33 37  0  0  0  0  0  0  0  0999 V2000
   17.4509    3.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0509    3.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3542    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9542    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2509    3.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9476    4.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3476    4.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1476    4.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1542    2.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0575    0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2444    5.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444    5.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0245    4.4939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    6.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0184    6.7591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4813    4.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    6.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4738    7.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    4.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489    7.0131    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 17  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 24 27  1  0  0  0  0
 18 21  1  0  0  0  0
 19 33  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,430)
4872

>  <Formula> (1,430)
C27H19ClN2O3

>  <MolWeight> (1,430)
454.90436

>  <Cat> (1,430)
S8803

>  <Name> (1,430)
MK-3903

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
AMPK

>  <Form> (1,430)
Free Base

>  <CAS> (1,430)
1219737-12-8

>  <URL> (1,430)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/08032010512D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 12 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,431)
4873

>  <Formula> (1,431)
C17H13ClN2O3

>  <MolWeight> (1,431)
328.74972

>  <Cat> (1,431)
S8813

>  <Name> (1,431)
LIT-927

>  <Synonyms> (1,431)
N/A

>  <Target> (1,431)
CXCR

>  <Form> (1,431)
Free Base

>  <CAS> (1,431)
2172879-52-4

>  <URL> (1,431)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4399    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    6.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,432)
4877

>  <Formula> (1,432)
C8H8O4

>  <MolWeight> (1,432)
168.14672

>  <Cat> (1,432)
S9352

>  <Name> (1,432)
Homogentisic Acid

>  <Synonyms> (1,432)
Melanic acid; 2,5-dihydroxyphenylacetic acid

>  <Target> (1,432)
Others

>  <Form> (1,432)
Free Base

>  <CAS> (1,432)
451-13-8

>  <URL> (1,432)
http://www.selleckchem.com/products/homogentisic-acid.html

$$$$

csChFnd80/08032010512D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1071    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082    0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    4.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    4.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,433)
4878

>  <Formula> (1,433)
C13H10O3

>  <MolWeight> (1,433)
214.2167

>  <Cat> (1,433)
S9355

>  <Name> (1,433)
2,4'-Dihydroxybenzophenone

>  <Synonyms> (1,433)
N/A

>  <Target> (1,433)
Others

>  <Form> (1,433)
Free Base

>  <CAS> (1,433)
606-12-2

>  <URL> (1,433)
http://www.selleckchem.com/products/2-4-dihydroxybenzophenone.html

$$$$

csChFnd80/08032010512D

 44 48  0  0  0  0  0  0  0  0999 V2000
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1243    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  7 21  1  0  0  0  0
  5 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  6  0  0  0
 32 30  1  1  0  0  0
 26 30  1  6  0  0  0
 41 42  1  0  0  0  0
 29 41  1  1  0  0  0
 28 43  1  6  0  0  0
 27 44  1  1  0  0  0
 23 25  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,434)
4886

>  <Formula> (1,434)
C28H32O16

>  <MolWeight> (1,434)
624.54408

>  <Cat> (1,434)
S9455

>  <Name> (1,434)
Isorhamnetin 3-O-neohesperoside

>  <Synonyms> (1,434)
N/A

>  <Target> (1,434)
Others

>  <Form> (1,434)
Free Base

>  <CAS> (1,434)
55033-90-4

>  <URL> (1,434)
http://www.selleckchem.com/products/isorhamnetin-3-o-neohesperoside.html

$$$$

csChFnd80/08032010512D

 48 51  0  0  0  0  0  0  0  0999 V2000
    9.5306    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3183    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3183    2.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5306    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1059    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934    2.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6810    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934    4.2001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1059    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   12.3779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9781   11.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    9.9898    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1206    9.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   10.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   12.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934    8.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    7.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    8.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    9.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   13.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   14.7658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2785   14.5228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7996   13.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   15.5952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   15.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   16.9108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9576   17.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   17.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1359   16.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   18.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   19.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   11.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567   10.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7430    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7430    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9555    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1679    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9555    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5927    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  2 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 14 19  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 22 24  1  0  0  0  0
 15 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 36 37  1  0  0  0  0
 27 35  1  0  0  0  0
 27 26  1  1  0  0  0
 12 26  1  1  0  0  0
 38 39  1  0  0  0  0
 13 38  2  0  0  0  0
 11 21  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 42 47  2  0  0  0  0
 45 48  1  0  0  0  0
 41 42  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,435)
4901

>  <Formula> (1,435)
C31H42O17

>  <MolWeight> (1,435)
686.65498

>  <Cat> (1,435)
S9473

>  <Name> (1,435)
Nuzhenide

>  <Synonyms> (1,435)
Specnuezhenide

>  <Target> (1,435)
Others

>  <Form> (1,435)
Free Base

>  <CAS> (1,435)
39011-92-2

>  <URL> (1,435)
http://www.selleckchem.com/products/nuzhenide.html

$$$$

csChFnd80/08032010512D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.8549    6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    4.9030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0678    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6216    7.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    6.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    6.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    7.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    4.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    8.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    9.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    8.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    8.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    2.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7128    6.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407    9.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2798    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0354    5.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443    3.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7047    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  1  0  0  0  0
  2 12  1  1  0  0  0
  9  3  1  0  0  0  0
 14  3  2  0  0  0  0
  4  8  1  1  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 18  5  1  0  0  0  0
  6  7  1  0  0  0  0
 25  6  1  0  0  0  0
 26  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 16 10  1  0  0  0  0
 19 10  2  0  0  0  0
 21 11  2  0  0  0  0
 17 11  1  0  0  0  0
 13 12  1  0  0  0  0
 20 13  2  0  0  0  0
 24 13  1  0  0  0  0
 15 14  1  0  0  0  0
 14 22  1  0  0  0  0
 17 15  2  0  0  0  0
 23 16  2  0  0  0  0
 27 16  1  0  0  0  0
 22 18  2  0  0  0  0
 29 23  1  0  0  0  0
 28 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,436)
4911

>  <Formula> (1,436)
C24H28O7

>  <MolWeight> (1,436)
428.47492

>  <Cat> (1,436)
S9487

>  <Name> (1,436)
Praeruptorin C

>  <Synonyms> (1,436)
N/A

>  <Target> (1,436)
Others

>  <Form> (1,436)
Free Base

>  <CAS> (1,436)
72463-77-5

>  <URL> (1,436)
http://www.selleckchem.com/products/praeruptorin-c.html

$$$$

csChFnd80/08032010512D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.3036    6.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    4.1095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2811    4.8149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6420    4.1097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4316    2.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5086    6.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7159    6.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6466    2.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8545    4.8027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0669    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    1.9992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4363    4.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.6977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9435    5.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5236    8.3107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2131    4.0878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5080    4.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8620    6.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7309    4.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9390    6.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1644    6.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7287    9.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9420    8.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9617    5.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    5.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    0.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9444    4.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    4.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    9.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436   10.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388    5.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    3.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    1.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9 19  1  0  0  0  0
 10  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 14 17  1  0  0  0  0
  7 15  1  1  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
  5 26  1  1  0  0  0
  2 27  1  1  0  0  0
  4 28  1  1  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
  3 31  1  6  0  0  0
 32 15  1  0  0  0  0
 17 33  1  6  0  0  0
 34 25  1  0  0  0  0
 16 35  1  1  0  0  0
 23 36  1  6  0  0  0
  2  9  1  0  0  0  0
 20 18  1  0  0  0  0
 24 21  1  0  0  0  0
 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
  6 37  1  1  0  0  0
  2  3  1  0  0  0  0
  9 38  1  6  0  0  0
  3  1  1  0  0  0  0
  8 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,437)
4915

>  <Formula> (1,437)
C30H48O6

>  <MolWeight> (1,437)
504.69852

>  <Cat> (1,437)
S9502

>  <Name> (1,437)
Madecassic acid

>  <Synonyms> (1,437)
Brahmic acid

>  <Target> (1,437)
Immunology & Inflamm

>  <Form> (1,437)
Free Base

>  <CAS> (1,437)
2438-80-4

>  <URL> (1,437)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 12  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,438)
4925

>  <Formula> (1,438)
C17H16O5

>  <MolWeight> (1,438)
300.30594

>  <Cat> (1,438)
S9552

>  <Name> (1,438)
Farrerol

>  <Synonyms> (1,438)
N/A

>  <Target> (1,438)
Others

>  <Form> (1,438)
Free Base

>  <CAS> (1,438)
24211-30-1

>  <URL> (1,438)
http://www.selleckchem.com/products/farrerol.html

$$$$

csChFnd80/08032010512D

 50 53  0  0  0  0  0  0  0  0999 V2000
   14.7338    4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750    5.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0972    3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8147    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8003    6.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3626    6.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7974    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5629    2.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700    1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1113    7.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441    1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    8.3678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5685    8.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    9.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    7.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   10.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    8.3574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5503    9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   11.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    7.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    9.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   10.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490   12.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953    8.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   11.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.6398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2953    9.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    8.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   10.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    9.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    5.5339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    5.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   10.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    9.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   10.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    8.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6343    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  2  0  0  0  0
M  END
>  <Mol_ID> (1,439)
4933

>  <Formula> (1,439)
C36H49N5O8S

>  <MolWeight> (1,439)
711.86796

>  <Cat> (1,439)
S9567

>  <Name> (1,439)
Indinavir Sulfate

>  <Synonyms> (1,439)
Crixivan, L-735524, MK-639

>  <Target> (1,439)
HIV Protease

>  <Form> (1,439)
Sulfate

>  <CAS> (1,439)
157810-81-6

>  <URL> (1,439)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/08032010512D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.0163    2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    0.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    2.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,440)
4936

>  <Formula> (1,440)
C7H6O2

>  <MolWeight> (1,440)
122.12134

>  <Cat> (1,440)
S5688

>  <Name> (1,440)
Tropolone

>  <Synonyms> (1,440)
2,4,6-Cycloheptatrien-1-one, 2-hydroxy

>  <Target> (1,440)
Others

>  <Form> (1,440)
free base

>  <CAS> (1,440)
533-75-5

>  <URL> (1,440)
http://selleckchem.com/products/.html

$$$$

csChFnd80/08032010512D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,441)
4937

>  <Formula> (1,441)
C10H8O5

>  <MolWeight> (1,441)
208.16752

>  <Cat> (1,441)
S9503

>  <Name> (1,441)
Fraxetin

>  <Synonyms> (1,441)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (1,441)
Others

>  <Form> (1,441)
free base

>  <CAS> (1,441)
574-84-5

>  <URL> (1,441)
http://selleckchem.com/products/.html

$$$$

csChFnd80/08032010512D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.8069    2.4425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2768    1.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9394    3.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    3.6549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6694    1.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4683    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697    2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    4.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013    0.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    2.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  5  7  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,442)
4957

>  <Formula> (1,442)
C6H10O6

>  <MolWeight> (1,442)
178.14

>  <Cat> (1,442)
S6182

>  <Name> (1,442)
L-Gulono-1,4-lactone

>  <Synonyms> (1,442)
L-Gulonolactone, L-Gulono-gamma-lactone, reduced ascorbic acid

>  <Target> (1,442)
Others

>  <Form> (1,442)
free base

>  <CAS> (1,442)
1128-23-0

>  <URL> (1,442)
http://www.selleck.cn/products/l-gulono-1-4-lactone.html

$$$$

csChFnd80/08032010512D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,443)
4971

>  <Formula> (1,443)
C15H24O

>  <MolWeight> (1,443)
220.35046

>  <Cat> (1,443)
S6202

>  <Name> (1,443)
Butylated hydroxytoluene

>  <Synonyms> (1,443)
dibutylhydroxytoluene, Dibutylated hydroxytoluene, AO-29, BHT

>  <Target> (1,443)
Others

>  <Form> (1,443)
free base

>  <CAS> (1,443)
128-37-0

>  <URL> (1,443)
http://www.selleck.cn/products/butylated-hydroxytoluene.html

$$$$

csChFnd80/08032010512D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,444)
4974

>  <Formula> (1,444)
C4H10O

>  <MolWeight> (1,444)
74.1216

>  <Cat> (1,444)
S6206

>  <Name> (1,444)
1-Butanol

>  <Synonyms> (1,444)
n-Butanol, Butyl alcohol, Butylic alcohol, n-Propylcarbinol

>  <Target> (1,444)
Others

>  <Form> (1,444)
free base

>  <CAS> (1,444)
71-36-3

>  <URL> (1,444)
http://www.selleck.cn/products/1-butanol.html

$$$$

csChFnd80/08032010512D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,445)
4993

>  <Formula> (1,445)
C19H30O5

>  <MolWeight> (1,445)
338.4385

>  <Cat> (1,445)
S6229

>  <Name> (1,445)
Lauryl gallate

>  <Synonyms> (1,445)
Dodecyl gallate

>  <Target> (1,445)
Others

>  <Form> (1,445)
free base

>  <CAS> (1,445)
1166-52-5

>  <URL> (1,445)
http://www.selleck.cn/products/lauryl-gallate.html

$$$$

csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2175    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    5.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    6.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    1.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,446)
5005

>  <Formula> (1,446)
C7H6O5

>  <MolWeight> (1,446)
170.11954

>  <Cat> (1,446)
S6018

>  <Name> (1,446)
2,3,4-Trihydroxybenzoic acid

>  <Synonyms> (1,446)
N/A

>  <Target> (1,446)
Others

>  <Form> (1,446)
free base

>  <CAS> (1,446)
610-02-6

>  <URL> (1,446)
http://www.selleck.cn/products/2-3-4-trihydroxybenzoic-acid.html

$$$$

csChFnd80/08032010512D

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9929    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3133    4.6925    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.8769    5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    5.2497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7185    3.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9490    2.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1175    3.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9875    2.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4906    5.3494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3219    6.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7978    5.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0277    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9497    8.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    7.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4211    6.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7282    7.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1911    5.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8795    4.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    5.0155    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.1964    5.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898    4.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    6.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639    3.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    3.3324    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.4528    2.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    4.6824    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1434    1.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553    0.9992    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.1303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804    1.9983    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,447)
5049

>  <Formula> (1,447)
C9H14N3Na2O14P3

>  <MolWeight> (1,447)
527.119983

>  <Cat> (1,447)
S6077

>  <Name> (1,447)
Cytidine 5¡ä-triphosphate (disodium salt)

>  <Synonyms> (1,447)
N/A

>  <Target> (1,447)
DNA/RNA Synthesis

>  <Form> (1,447)
disodium salt

>  <CAS> (1,447)
36051-68-0

>  <URL> (1,447)
http://www.selleck.cn/products/cytidine-5-triphosphate-disodium-salt.html

$$$$

csChFnd80/08032010512D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7178    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2714    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3656    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    4.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154    4.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9517    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2231    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3455    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5994    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8007    3.4548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.0896    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8272    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2909    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5186    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9210    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 11  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,448)
5065

>  <Formula> (1,448)
C29H50O2

>  <MolWeight> (1,448)
430.7061

>  <Cat> (1,448)
S6104

>  <Name> (1,448)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (1,448)
N/A

>  <Target> (1,448)
Vitamin

>  <Form> (1,448)
free base

>  <CAS> (1,448)
10191-41-0

>  <URL> (1,448)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/08032010512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.3156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949    2.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    0.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6  9  1  0  0  0  0
  1 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,449)
5070

>  <Formula> (1,449)
C5H6N2O4

>  <MolWeight> (1,449)
158.11214

>  <Cat> (1,449)
S6111

>  <Name> (1,449)
L-Hydroorotic acid

>  <Synonyms> (1,449)
L-dihydroorotate

>  <Target> (1,449)
Others

>  <Form> (1,449)
free base

>  <CAS> (1,449)
5988-19-2

>  <URL> (1,449)
http://www.selleck.cn/products/l-hydroorotic-acid.html

$$$$

csChFnd80/08032010512D

 63 62  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 38  2  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 47  2  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
 59 62  1  0  0  0  0
 60 63  1  0  0  0  0
M  END
>  <Mol_ID> (1,450)
5080

>  <Formula> (1,450)
C57H98O6

>  <MolWeight> (1,450)
879.38442

>  <Cat> (1,450)
S6125

>  <Name> (1,450)
Glycerol trilinoleate

>  <Synonyms> (1,450)
Trilinolein

>  <Target> (1,450)
Others

>  <Form> (1,450)
free base

>  <CAS> (1,450)
537-40-6

>  <URL> (1,450)
http://www.selleck.cn/products/glycerol-trilinoleate.html

$$$$

csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,451)
5096

>  <Formula> (1,451)
C8H8O3

>  <MolWeight> (1,451)
152.14732

>  <Cat> (1,451)
S6154

>  <Name> (1,451)
2-Hydroxyphenylacetic acid

>  <Synonyms> (1,451)
2-Hydroxybenzeneacetate, ortho-Hydroxyphenylacetic acid

>  <Target> (1,451)
Others

>  <Form> (1,451)
free base

>  <CAS> (1,451)
614-75-5

>  <URL> (1,451)
http://www.selleck.cn/products/2-hydroxyphenylacetic-acid.html

$$$$

csChFnd80/08032010512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    2.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    4.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,452)
5120

>  <Formula> (1,452)
C9H10O2

>  <MolWeight> (1,452)
150.1745

>  <Cat> (1,452)
S6254

>  <Name> (1,452)
Hydrocinnamic acid

>  <Synonyms> (1,452)
3-phenylpropionic acid, Benzylacetic acid

>  <Target> (1,452)
Others

>  <Form> (1,452)
free base

>  <CAS> (1,452)
501-52-0

>  <URL> (1,452)
http://www.selleck.cn/products/hydrocinnamic-acid.html

$$$$

csChFnd80/08032010512D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,453)
5184

>  <Formula> (1,453)
C9H10O4

>  <MolWeight> (1,453)
182.1733

>  <Cat> (1,453)
S6338

>  <Name> (1,453)
3,4-Dihydroxyhydrocinnamic acid

>  <Synonyms> (1,453)
Dihydrocaffeic acid

>  <Target> (1,453)
Others

>  <Form> (1,453)
free base

>  <CAS> (1,453)
1078-61-1

>  <URL> (1,453)
http://www.selleck.cn/products/3-4-dihydroxyhydrocinnamic-acid.html

$$$$

csChFnd80/08032010512D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6494    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    5.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    5.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    6.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    6.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665    5.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7453    5.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452    4.6330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0239    4.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1664    3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9238    3.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3025    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2025    2.9743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5812    3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7236    1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4811    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8598    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7597    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1384    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2809    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  6  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,454)
5191

>  <Formula> (1,454)
C27H46O2

>  <MolWeight> (1,454)
402.65294

>  <Cat> (1,454)
S6348

>  <Name> (1,454)
(+)-Delta-Tocopherol

>  <Synonyms> (1,454)
8-Methyltocol

>  <Target> (1,454)
Others

>  <Form> (1,454)
free base

>  <CAS> (1,454)
119-13-1

>  <URL> (1,454)
http://www.selleck.cn/products/delta-tocopherol.html

$$$$

csChFnd80/08032010512D

 55 61  0  0  0  0  0  0  0  0999 V2000
    2.7179    6.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    5.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    5.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437    6.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    7.7455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    8.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    8.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375    8.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    9.9298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   10.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    4.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0457    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123    3.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    6.4741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    4.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   10.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1479   10.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3593    9.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722   10.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7844    9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9969   10.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2093    9.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4217   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6341    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4217   11.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8465   10.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0589    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0676    8.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2850    7.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5008    8.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5062    9.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2958   10.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5470   10.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9820   12.0648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6108   11.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6884   12.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9161   10.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6820   13.2772    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.0965   13.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7974   14.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1140   15.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7048   15.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9968   14.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7965   12.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8140   16.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  5  8  1  6  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  2  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 42  1  0  0  0  0
 45 46  2  0  0  0  0
 43 47  2  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 48  1  0  0  0  0
 49 54  2  0  0  0  0
 51 55  2  0  0  0  0
M  END
>  <Mol_ID> (1,455)
5199

>  <Formula> (1,455)
C38H37ClN8O7S

>  <MolWeight> (1,455)
785.26778

>  <Cat> (1,455)
S8296

>  <Name> (1,455)
dBET1

>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
Epigenetic Reader Do

>  <Form> (1,455)
free base

>  <CAS> (1,455)
1799711-21-9

>  <URL> (1,455)
http://www.selleck.cn/products/bet1.html

$$$$

csChFnd80/08032010512D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6760    5.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1663    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    4.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 24 25  2  0  0  0  0
 26 23  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,456)
5201

>  <Formula> (1,456)
C25H27N3O5

>  <MolWeight> (1,456)
449.49898

>  <Cat> (1,456)
S8760

>  <Name> (1,456)
Iberdomide(CC220)

>  <Synonyms> (1,456)
N/A

>  <Target> (1,456)
Immunology & Inflamm

>  <Form> (1,456)
free base

>  <CAS> (1,456)
1323403-33-3

>  <URL> (1,456)
http://www.selleck.cn/products/iberdomide.html

$$$$

csChFnd80/08032010512D

 59 65  0  0  0  0  0  0  0  0999 V2000
    2.7179    6.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    5.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438    6.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    7.7456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    8.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    8.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    8.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    9.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   10.3684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    9.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    9.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    4.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    3.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    6.4741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    4.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    9.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   10.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1480   10.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    9.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   10.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7845    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1118    9.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3243   10.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5367    9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3243   11.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7491   10.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9615    9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9702    8.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1876    7.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4034    8.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4088    9.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1984   10.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4497   10.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8847   11.9918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5134   11.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5910   12.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8188   10.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5847   13.2042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.9992   13.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   14.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0167   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6074   15.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8994   14.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6991   11.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7167   16.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2095    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4219   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6343    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8468   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  5  8  1  6  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  2  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 42  1  0  0  0  0
 45 46  2  0  0  0  0
 43 47  2  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 48  1  0  0  0  0
 49 54  2  0  0  0  0
 51 55  2  0  0  0  0
 31 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,457)
5202

>  <Formula> (1,457)
C42H45ClN8O7S

>  <MolWeight> (1,457)
841.3741

>  <Cat> (1,457)
S8762

>  <Name> (1,457)
dBET6

>  <Synonyms> (1,457)
N/A

>  <Target> (1,457)
Epigenetic Reader Do

>  <Form> (1,457)
free base

>  <CAS> (1,457)
1950634-92-0

>  <URL> (1,457)
http://www.selleck.cn/products/dbet6.html

$$$$

csChFnd80/08032010512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    5.8899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7872    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    6.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    5.8899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    4.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    7.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,458)
5203

>  <Formula> (1,458)
C14H21N5O2S

>  <MolWeight> (1,458)
323.41384

>  <Cat> (1,458)
S8765

>  <Name> (1,458)
PF-04965842

>  <Synonyms> (1,458)
N/A

>  <Target> (1,458)
JAK

>  <Form> (1,458)
free base

>  <CAS> (1,458)
1622902-68-4

>  <URL> (1,458)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/08032010512D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.3623    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    0.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    2.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    0.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8225    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4225    2.1543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424    3.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0300    3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5998    1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8149    2.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2452    4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2026    2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9026    1.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2719    1.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4126    3.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1390    3.7412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.6210    3.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0367    3.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274    1.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2446    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2446    1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4576    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6704    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6704    3.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4578    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,459)
5204

>  <Formula> (1,459)
C25H26N8O2S2

>  <MolWeight> (1,459)
534.65634

>  <Cat> (1,459)
S8778

>  <Name> (1,459)
UPGL00004

>  <Synonyms> (1,459)
N/A

>  <Target> (1,459)
Glutaminase

>  <Form> (1,459)
free base

>  <CAS> (1,459)
1890169-95-5

>  <URL> (1,459)
http://www.selleck.cn/products/upgl00004.html

$$$$

csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4515    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5137    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5759    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5759    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3634    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,460)
5207

>  <Formula> (1,460)
C18H11F3N2O

>  <MolWeight> (1,460)
328.2879496

>  <Cat> (1,460)
S8807

>  <Name> (1,460)
PFK158

>  <Synonyms> (1,460)
N/A

>  <Target> (1,460)
Autophagy

>  <Form> (1,460)
free base

>  <CAS> (1,460)
1462249-75-7

>  <URL> (1,460)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/08032010512D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6061    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6061    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0416    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0416    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2540    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4664    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4664    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2540    2.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6746    0.0118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 33  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,461)
5208

>  <Formula> (1,461)
C31H39Cl2N5

>  <MolWeight> (1,461)
552.58086

>  <Cat> (1,461)
S8808

>  <Name> (1,461)
DC661

>  <Synonyms> (1,461)
N/A

>  <Target> (1,461)
Autophagy

>  <Form> (1,461)
free base

>  <CAS> (1,461)
1872387-43-3

>  <URL> (1,461)
http://www.selleck.cn/products/dc661.html

$$$$

csChFnd80/08032010512D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4253    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    2.0915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,462)
5211

>  <Formula> (1,462)
C5H7N3O

>  <MolWeight> (1,462)
125.12858

>  <Cat> (1,462)
S6021

>  <Name> (1,462)
5-Methylcytosine

>  <Synonyms> (1,462)
N/A

>  <Target> (1,462)
Others

>  <Form> (1,462)
free base

>  <CAS> (1,462)
554-01-8

>  <URL> (1,462)
http://www.selleck.cn/products/5-methylcytosine.html

$$$$

csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,463)
5252

>  <Formula> (1,463)
C21H19ClNO4+

>  <MolWeight> (1,463)
384.83286

>  <Cat> (1,463)
S1292

>  <Name> (1,463)
Chelerythrine Chloride

>  <Synonyms> (1,463)
N/A

>  <Target> (1,463)
PKC

>  <Form> (1,463)
Chloride

>  <CAS> (1,463)
3895-92-9

>  <URL> (1,463)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/08032010512D

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.7741    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    0.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    4.2019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    6.2833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9613    6.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055    6.3235    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8055    4.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613    8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    9.1159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1894    9.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   10.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    9.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   11.2433    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2366    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4054    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326    1.1654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    2.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2200    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820    4.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    4.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  6  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 23 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,464)
5260

>  <Formula> (1,464)
C18H21F2N7O

>  <MolWeight> (1,464)
389.4024464

>  <Cat> (1,464)
S8804

>  <Name> (1,464)
PF-06700841

>  <Synonyms> (1,464)
PF-841

>  <Target> (1,464)
JAK

>  <Form> (1,464)
Free Base

>  <CAS> (1,464)
1883299-62-4

>  <URL> (1,464)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/08032010512D

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793    2.1365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 15 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 15  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,465)
5266

>  <Formula> (1,465)
C33H31Cl2N3O5

>  <MolWeight> (1,465)
620.52234

>  <Cat> (1,465)
S8846

>  <Name> (1,465)
compound 3i (666-15)

>  <Synonyms> (1,465)
N/A

>  <Target> (1,465)
Epigenetic Reader Do

>  <Form> (1,465)
Free Base

>  <CAS> (1,465)
1433286-70-4

>  <URL> (1,465)
http://www.selleck.cn/products/compound-3i.html

$$$$

csChFnd80/08032010512D

 23 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    1.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.4071    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5410    3.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    4.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    4.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4020    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    5.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,466)
5272

>  <Formula> (1,466)
C19H17N3O

>  <MolWeight> (1,466)
303.35778

>  <Cat> (1,466)
S2382

>  <Name> (1,466)
Evodiamine

>  <Synonyms> (1,466)
Isoevodiamine

>  <Target> (1,466)
NF-¦ÊB

>  <Form> (1,466)
Free Base

>  <CAS> (1,466)
518-17-2

>  <URL> (1,466)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8860    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    5.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130    3.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,467)
5273

>  <Formula> (1,467)
C15H8O6

>  <MolWeight> (1,467)
284.22042

>  <Cat> (1,467)
S2400

>  <Name> (1,467)
Rheic Acid

>  <Synonyms> (1,467)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (1,467)
Immunology & Inflamm

>  <Form> (1,467)
Free Base

>  <CAS> (1,467)
478-43-3

>  <URL> (1,467)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/08032010512D

 31 35  0  0  0  0  0  0  0  0999 V2000
    3.4240    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    5.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7447    6.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    6.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423    7.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    7.5296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0542    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8499    8.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2194    9.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6520   10.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7152   11.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   11.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132    9.8969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    6.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,468)
5277

>  <Formula> (1,468)
C23H21N5O3

>  <MolWeight> (1,468)
415.44454

>  <Cat> (1,468)
S2780

>  <Name> (1,468)
I-BET151 (GSK1210151A)

>  <Synonyms> (1,468)
N/A

>  <Target> (1,468)
Epigenetic Reader Do

>  <Form> (1,468)
Free Base

>  <CAS> (1,468)
1300031-49-5

>  <URL> (1,468)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/08032010512D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,469)
5279

>  <Formula> (1,469)
C13H8Cl2N2O4

>  <MolWeight> (1,469)
327.11962

>  <Cat> (1,469)
S3030

>  <Name> (1,469)
Niclosamide

>  <Synonyms> (1,469)
Niclocide

>  <Target> (1,469)
STAT

>  <Form> (1,469)
Free Base

>  <CAS> (1,469)
50-65-7

>  <URL> (1,469)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/08032010512D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,470)
5312

>  <Formula> (1,470)
C2H7NS

>  <MolWeight> (1,470)
77.14868

>  <Cat> (1,470)
S6402

>  <Name> (1,470)
2-Aminoethanethiol

>  <Synonyms> (1,470)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercapt

>  <Target> (1,470)
Others

>  <Form> (1,470)
Free Base

>  <CAS> (1,470)
60-23-1

>  <URL> (1,470)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8361    6.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   12.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   11.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743   13.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    4.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    6.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8870   11.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744   10.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868   12.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743   14.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  4  2  0  0  0  0
  6  3  1  0  0  0  0
 12  4  1  0  0  0  0
  5  6  2  0  0  0  0
  9  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 23 10  2  0  0  0  0
 11 25  1  0  0  0  0
 11 24  1  0  0  0  0
 18 12  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 28 14  2  0  0  0  0
 15 16  2  0  0  0  0
 19 15  1  0  0  0  0
 26 16  1  0  0  0  0
 17 18  1  0  0  0  0
 29 19  1  0  0  0  0
 19 27  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  2  0  0  0  0
 27 22  1  0  0  0  0
 23 30  1  0  0  0  0
 31 28  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,471)
5322

>  <Formula> (1,471)
C23H26N6O2

>  <MolWeight> (1,471)
418.49154

>  <Cat> (1,471)
S6414

>  <Name> (1,471)
Apilimod

>  <Synonyms> (1,471)
STA-5326

>  <Target> (1,471)
PI3K

>  <Form> (1,471)
Free Base

>  <CAS> (1,471)
541550-19-0

>  <URL> (1,471)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/08032010512D

 42 43  0  0  0  0  0  0  0  0999 V2000
   12.1747    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4747    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4746    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9947    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    3.6375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1746    1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1747    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6947    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1947    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9947    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8947    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    6.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0947    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7947    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8947    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9622    6.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9622    0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8746    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3870    1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3871    5.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    8.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    9.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    8.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8747    7.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
 14  2  1  0  0  0  0
 19  2  1  0  0  0  0
 13  3  1  0  0  0  0
 18  3  2  0  0  0  0
  4  5  2  0  0  0  0
 25  4  1  0  0  0  0
  6  4  1  0  0  0  0
  5 21  1  0  0  0  0
 15  5  1  0  0  0  0
  6 20  2  0  0  0  0
 16  6  1  0  0  0  0
  7 11  1  0  0  0  0
 12  7  1  0  0  0  0
 29  7  1  0  0  0  0
 30  7  1  0  0  0  0
 17  8  1  0  0  0  0
  9 18  1  0  0  0  0
 11  9  1  0  0  0  0
  9 19  2  0  0  0  0
 10 12  1  0  0  0  0
 20 10  1  0  0  0  0
 21 10  2  0  0  0  0
 32 13  1  0  0  0  0
 33 13  1  0  0  0  0
 34 13  1  0  0  0  0
 31 14  1  0  0  0  0
 35 14  1  0  0  0  0
 39 14  1  0  0  0  0
 36 15  1  0  0  0  0
 37 15  1  0  0  0  0
 38 15  1  0  0  0  0
 40 16  1  0  0  0  0
 41 16  1  0  0  0  0
 42 16  1  0  0  0  0
 23 17  2  0  0  0  0
 26 17  1  0  0  0  0
 22 27  1  0  0  0  0
 24 22  2  0  0  0  0
 28 22  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,472)
5328

>  <Formula> (1,472)
C35H52O5S2

>  <MolWeight> (1,472)
616.91438

>  <Cat> (1,472)
S6420

>  <Name> (1,472)
AGI 10674 

>  <Synonyms> (1,472)
N/A

>  <Target> (1,472)
Others

>  <Form> (1,472)
Free Base

>  <CAS> (1,472)
216167-82-7

>  <URL> (1,472)
http://www.selleck.cn/products/agi-1067.html

$$$$

csChFnd80/08032010512D

 44 47  0  0  0  0  0  0  0  0999 V2000
   12.1627    4.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498    4.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1627    2.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369    4.1954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3714    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5778    4.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    4.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7369    2.8043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5790    2.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3714    0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7900    4.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5265    2.1055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9527    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7909    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5847    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    4.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2965    2.8086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5265    0.7113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0052    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7909    0.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0839    2.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2174    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    4.9110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4306    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6506    6.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4306    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6405    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.9138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4340    2.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    7.0202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6417    4.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8503    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    6.3195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    8.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8504    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6417    6.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    7.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0618    4.8997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2761    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  1  0  0  0
 13 19  1  0  0  0  0
 14 20  1  1  0  0  0
 14 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  6  0  0  0
 21 25  2  0  0  0  0
 26 23  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  6  0  0  0
 34 39  1  6  0  0  0
 34 37  1  0  0  0  0
 35 40  2  0  0  0  0
 35 41  1  0  0  0  0
 36 40  1  0  0  0  0
 37 42  1  1  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,473)
5334

>  <Formula> (1,473)
C29H36O15

>  <MolWeight> (1,473)
624.58714

>  <Cat> (1,473)
S6426

>  <Name> (1,473)
Hesperidin methylchalcone

>  <Synonyms> (1,473)
N/A

>  <Target> (1,473)
Others

>  <Form> (1,473)
Free Base

>  <CAS> (1,473)
24292-52-2

>  <URL> (1,473)
http://www.selleck.cn/products/.html

$$$$

csChFnd80/08032010512D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,474)
5342

>  <Formula> (1,474)
C4H8MgN2O4

>  <MolWeight> (1,474)
172.42232

>  <Cat> (1,474)
S6436

>  <Name> (1,474)
magnesium 2-aminoacetate

>  <Synonyms> (1,474)
Magnesium glycinate

>  <Target> (1,474)
Others

>  <Form> (1,474)
Free Base

>  <CAS> (1,474)
14783-68-7

>  <URL> (1,474)
http://www.selleck.cn/products/magnesium-2-aminoacetate.html

$$$$

csChFnd80/08032010512D

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  1  0  0  0  0
 41 45  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,475)
5346

>  <Formula> (1,475)
C33H44N4O10

>  <MolWeight> (1,475)
656.72326

>  <Cat> (1,475)
S6441

>  <Name> (1,475)
Riboflavin Tetrabutyrate

>  <Synonyms> (1,475)
N/A

>  <Target> (1,475)
Others

>  <Form> (1,475)
Tetrabutyrate

>  <CAS> (1,475)
752-56-7 

>  <URL> (1,475)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/08032010512D

 48 52  0  0  0  0  0  0  0  0999 V2000
    8.5260    6.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    6.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1507    5.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1754    7.7841    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9467    8.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.3339    0.0000 Cu  0  2  3  0  0  0  0  0  0  0  0  0
    8.5013    4.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301    4.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001    8.7779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5603    7.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    8.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    3.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257    2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    3.8442    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.0288    5.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4320   10.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    9.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    8.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    4.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5057    2.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258    7.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3175    5.3191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4631    9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    6.7974    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.2109    8.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    5.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    2.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3330    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0586    1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427    3.6845    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9814   10.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3297    8.3893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8415    6.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    7.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   10.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106    0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    8.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5768    3.6518    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5389    5.2991    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5010    8.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 31  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  2  0  0  0  0
 22 35  1  0  0  0  0
 23 30  2  0  0  0  0
 26 36  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 32  2  0  0  0  0
 31 38  1  0  0  0  0
 32 42  1  0  0  0  0
 38 39  2  0  0  0  0
 39 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  2  0  0  0  0
  6 27  1  0  0  0  0
  6 14  1  0  0  0  0
 14 23  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,476)
5350

>  <Formula> (1,476)
C34H31CuN4Na3O6

>  <MolWeight> (1,476)
724.14845

>  <Cat> (1,476)
S6445

>  <Name> (1,476)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (1,476)
N/A

>  <Target> (1,476)
Others

>  <Form> (1,476)
sodium copper salt

>  <CAS> (1,476)
11006-34-1

>  <URL> (1,476)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/08032010512D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    8.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6068    3.9628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9992    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5686    5.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0019    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 19  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 29  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (1,477)
5383

>  <Formula> (1,477)
C23H18N6O2

>  <MolWeight> (1,477)
410.42802

>  <Cat> (1,477)
S7137

>  <Name> (1,477)
GLPG0634 analogue

>  <Synonyms> (1,477)
N/A

>  <Target> (1,477)
JAK

>  <Form> (1,477)
Free Base

>  <CAS> (1,477)
1206101-20-3

>  <URL> (1,477)
http://www.selleck.cn/products/glpg0634.html

$$$$

csChFnd80/08032010512D

 40 44  0  0  0  0  0  0  0  0999 V2000
    3.1335    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    6.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8330    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8330    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0454    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
 13 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 13  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,478)
5384

>  <Formula> (1,478)
C31H39N7O2

>  <MolWeight> (1,478)
541.68706

>  <Cat> (1,478)
S7164

>  <Name> (1,478)
GSK343

>  <Synonyms> (1,478)
N/A

>  <Target> (1,478)
Histone Methyltransf

>  <Form> (1,478)
Free Base

>  <CAS> (1,478)
1346704-33-3

>  <URL> (1,478)
http://www.selleck.cn/products/gsk343.html

$$$$

csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    9.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   10.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    9.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   10.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    7.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693    6.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,479)
5387

>  <Formula> (1,479)
C19H18N4O3

>  <MolWeight> (1,479)
350.37122

>  <Cat> (1,479)
S8684

>  <Name> (1,479)
Selective JAK3 inhibitor 1

>  <Synonyms> (1,479)
N/A

>  <Target> (1,479)
JAK

>  <Form> (1,479)
Free Base

>  <CAS> (1,479)
1443235-95-7

>  <URL> (1,479)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/08032010512D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    6.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    5.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    6.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    5.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025    6.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    8.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    8.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    7.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  7  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,480)
5388

>  <Formula> (1,480)
C23H20FN7O

>  <MolWeight> (1,480)
429.4496032

>  <Cat> (1,480)
S8693

>  <Name> (1,480)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (1,480)
N/A

>  <Target> (1,480)
PI3K

>  <Form> (1,480)
Free Base

>  <CAS> (1,480)
2088525-31-7

>  <URL> (1,480)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/08032010512D

 50 56  0  0  0  0  0  0  0  0999 V2000
   16.9606    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9606    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3855    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3855    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5979    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482   10.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5357   11.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3233   10.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3233    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5357    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109   11.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984   10.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109   12.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860   11.3564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5396   12.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702   13.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4702   11.8274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4070   10.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779   11.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550   12.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085   10.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   10.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   11.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   11.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    9.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    8.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    8.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    4.7438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    6.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803   12.8173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8426   14.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7442    5.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1136    4.7730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8136    5.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8769    7.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6831    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 20 44  1  1  0  0  0
 44 45  1  0  0  0  0
  8 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49  8  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (1,481)
5389

>  <Formula> (1,481)
C37H41N9O3S

>  <MolWeight> (1,481)
691.84494

>  <Cat> (1,481)
S8701

>  <Name> (1,481)
MK-8353 (SCH900353)

>  <Synonyms> (1,481)
N/A

>  <Target> (1,481)
ERK

>  <Form> (1,481)
Free Base

>  <CAS> (1,481)
1184173-73-6

>  <URL> (1,481)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/08032010512D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.4282    8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    8.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    7.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    8.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    8.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    9.9630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6804   11.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866   10.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9233    9.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2928    9.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7254   10.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886   11.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192   11.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   10.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   11.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    6.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 10 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 10  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,482)
5390

>  <Formula> (1,482)
C26H22N4O3

>  <MolWeight> (1,482)
438.47788

>  <Cat> (1,482)
S8739

>  <Name> (1,482)
PLX51107

>  <Synonyms> (1,482)
N/A

>  <Target> (1,482)
Epigenetic Reader Do

>  <Form> (1,482)
Free Base

>  <CAS> (1,482)
1627929-55-8

>  <URL> (1,482)
http://www.selleck.cn/products/plx51107.html

$$$$

csChFnd80/08032010512D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    7.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    7.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    8.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 12  1  0  0  0  0
 22 16  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,483)
5392

>  <Formula> (1,483)
C19H16N4O3

>  <MolWeight> (1,483)
348.35534

>  <Cat> (1,483)
S8753

>  <Name> (1,483)
INCB054329£¨INCB-054329,INCB-54329£©

>  <Synonyms> (1,483)
N/A

>  <Target> (1,483)
Epigenetic Reader Do

>  <Form> (1,483)
Free Base

>  <CAS> (1,483)
1628607-64-6

>  <URL> (1,483)
http://www.selleck.cn/products/incb054329.html

$$$$

csChFnd80/08032010512D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    6.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6166    7.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6166    9.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0166    9.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,484)
5393

>  <Formula> (1,484)
C19H28Cl2N4O2

>  <MolWeight> (1,484)
415.35722

>  <Cat> (1,484)
S8769

>  <Name> (1,484)
Tinostamustine(EDO-S101)

>  <Synonyms> (1,484)
N/A

>  <Target> (1,484)
HDAC

>  <Form> (1,484)
Free Base

>  <CAS> (1,484)
1236199-60-2

>  <URL> (1,484)
http://www.selleck.cn/products/tinostamustine.html

$$$$

csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.4213    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    7.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    5.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    4.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0544    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0544    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6875    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (1,485)
6651

>  <Formula> (1,485)
C14H14ClFN8

>  <MolWeight> (1,485)
348.7659632

>  <Cat> (1,485)
S2162

>  <Name> (1,485)
AZD1480

>  <Synonyms> (1,485)
N/A

>  <Target> (1,485)
JAK

>  <Form> (1,485)
free base

>  <CAS> (1,485)
935666-88-9

>  <URL> (1,485)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/08032010512D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  3  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (1,486)
6663

>  <Formula> (1,486)
C9H5ClN4

>  <MolWeight> (1,486)
204.6158

>  <Cat> (1,486)
S6494

>  <Name> (1,486)
CCCP

>  <Synonyms> (1,486)
Carbonyl cyanide m-chlorophenyl hydrazone

>  <Target> (1,486)
Others

>  <Form> (1,486)
free base

>  <CAS> (1,486)
555-60-2

>  <URL> (1,486)
http://www.selleck.cn/products/cccp.html

$$$$

csChFnd80/08032010512D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.9031    2.9884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8511    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695    2.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2377    0.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    2.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    3.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6887    2.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8400    0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8863    1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,487)
6666

>  <Formula> (1,487)
C13H13NO3S

>  <MolWeight> (1,487)
263.31222

>  <Cat> (1,487)
S6497

>  <Name> (1,487)
SMI-16a

>  <Synonyms> (1,487)
N/A

>  <Target> (1,487)
Pim

>  <Form> (1,487)
free base

>  <CAS> (1,487)
587852-28-6

>  <URL> (1,487)
http://www.selleck.cn/products/smi-16a.html

$$$$

csChFnd80/08032010512D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.3838    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    7.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0838    7.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198    5.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3838    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3838    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3838    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    6.9270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    5.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    4.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    9.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   11.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   11.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   12.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   13.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   14.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  6  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,488)
6671

>  <Formula> (1,488)
C20H20ClN5O2

>  <MolWeight> (1,488)
397.8581

>  <Cat> (1,488)
S6502

>  <Name> (1,488)
SD 0006

>  <Synonyms> (1,488)
N/A

>  <Target> (1,488)
p38 MAPK

>  <Form> (1,488)
free base

>  <CAS> (1,488)
271576-80-8

>  <URL> (1,488)
http://www.selleck.cn/products/sd-0006.html

$$$$

csChFnd80/08032010512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0500    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    0.7048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2230    3.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0461    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2230    0.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8915    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8915    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    3.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    7.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    6.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2624    4.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4707    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    7.6883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    2.7977    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    4.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310    1.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  1  0  0  0  0
 16 21  1  0  0  0  0
 19 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 24 27  1  0  0  0  0
 14 24  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,489)
6672

>  <Formula> (1,489)
C22H19ClN2O6S

>  <MolWeight> (1,489)
474.91406

>  <Cat> (1,489)
S6503

>  <Name> (1,489)
LX2343

>  <Synonyms> (1,489)
N/A

>  <Target> (1,489)
BACE

>  <Form> (1,489)
free base

>  <CAS> (1,489)
333745-53-2

>  <URL> (1,489)
http://www.selleck.cn/products/lx2343.html

$$$$

csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8264    3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364    4.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652    5.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1958    4.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    3.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1576    5.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 14 17  1  0  0  0  0
  7 14  2  0  0  0  0
  6 21  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,490)
6673

>  <Formula> (1,490)
C15H14N4O2

>  <MolWeight> (1,490)
282.29726

>  <Cat> (1,490)
S6504

>  <Name> (1,490)
BX517

>  <Synonyms> (1,490)
N/A

>  <Target> (1,490)
PDK

>  <Form> (1,490)
free base

>  <CAS> (1,490)
850717-64-5

>  <URL> (1,490)
http://www.selleck.cn/products/bx517.html

$$$$

csChFnd80/08032010512D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    7.1948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6290    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6290    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 21 24  1  0  0  0  0
 17 18  1  0  0  0  0
 15 17  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 12 30  1  0  0  0  0
 14 34  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,491)
6683

>  <Formula> (1,491)
C21H28N8O3S2

>  <MolWeight> (1,491)
504.62882

>  <Cat> (1,491)
S6516

>  <Name> (1,491)
GNE-477

>  <Synonyms> (1,491)
N/A

>  <Target> (1,491)
PI3K

>  <Form> (1,491)
free base

>  <CAS> (1,491)
1032754-81-6

>  <URL> (1,491)
http://www.selleck.cn/products/gne-477.html

$$$$

csChFnd80/08032010512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,492)
6687

>  <Formula> (1,492)
C16H15N3O2

>  <MolWeight> (1,492)
281.3092

>  <Cat> (1,492)
S6521

>  <Name> (1,492)
WHI-P258

>  <Synonyms> (1,492)
N/A

>  <Target> (1,492)
JAK

>  <Form> (1,492)
free base

>  <CAS> (1,492)
21561-09-1

>  <URL> (1,492)
http://www.selleck.cn/products/whi-p258.html

$$$$

csChFnd80/08032010512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6552    6.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2926    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    8.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7174    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9299    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9299    3.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7174    3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050    3.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  4 14  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,493)
6690

>  <Formula> (1,493)
C23H24N2O

>  <MolWeight> (1,493)
344.44946

>  <Cat> (1,493)
S6524

>  <Name> (1,493)
NSC 42834

>  <Synonyms> (1,493)
JAK2 Inhibitor V

>  <Target> (1,493)
JAK

>  <Form> (1,493)
free base

>  <CAS> (1,493)
195371-52-9

>  <URL> (1,493)
http://www.selleck.cn/products/nsc-42834.html

$$$$

csChFnd80/08032010512D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    1.2123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4875    0.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9125    1.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.4869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8496    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.2746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 16 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 15 22  1  0  0  0  0
  9 18  1  0  0  0  0
  6 31  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,494)
6700

>  <Formula> (1,494)
C20H14Cl2FN5O2S

>  <MolWeight> (1,494)
478.3268632

>  <Cat> (1,494)
S6541

>  <Name> (1,494)
MTX-211

>  <Synonyms> (1,494)
N/A

>  <Target> (1,494)
EGFR

>  <Form> (1,494)
free base

>  <CAS> (1,494)
1952236-05-3

>  <URL> (1,494)
http://www.selleck.cn/products/mtx-211.html

$$$$

csChFnd80/08032010512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.7886    4.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    4.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430    2.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    5.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457    2.5219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    6.5525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935    5.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246    6.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    1.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.6779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    0.2414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776    0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1536    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4490    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4093    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5853    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    2.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9963    1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2766    2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,495)
6710

>  <Formula> (1,495)
C19H18N4OS

>  <MolWeight> (1,495)
350.43742

>  <Cat> (1,495)
S6565

>  <Name> (1,495)
JK184

>  <Synonyms> (1,495)
N/A

>  <Target> (1,495)
Hedgehog/Smoothened

>  <Form> (1,495)
free base

>  <CAS> (1,495)
315703-52-7

>  <URL> (1,495)
http://www.selleck.cn/products/jk184.html

$$$$

csChFnd80/08032010512D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 27  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 23  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,496)
6719

>  <Formula> (1,496)
C20H25F3N6O3

>  <MolWeight> (1,496)
454.4461096

>  <Cat> (1,496)
S6577

>  <Name> (1,496)
PKC-theta inhibitor

>  <Synonyms> (1,496)
N/A

>  <Target> (1,496)
PKC

>  <Form> (1,496)
free base

>  <CAS> (1,496)
736048-65-0

>  <URL> (1,496)
http://www.selleck.cn/products/pkc-theta-inhibitor.html

$$$$

csChFnd80/08032010512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1028    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    6.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9277    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735    5.6538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 15  4  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,497)
6735

>  <Formula> (1,497)
C18H23ClN4O

>  <MolWeight> (1,497)
346.85442

>  <Cat> (1,497)
S8438

>  <Name> (1,497)
T-3775440 HCl

>  <Synonyms> (1,497)
N/A

>  <Target> (1,497)
Histone Demethylase

>  <Form> (1,497)
HCl

>  <CAS> (1,497)
1422535-52-1

>  <URL> (1,497)
http://www.selleck.cn/products/t-3775440-hcl.html

$$$$

csChFnd80/08032010512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.2710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    0.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    5.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0516    4.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    5.4377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1842    6.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    7.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7605    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2246    7.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    4.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    3.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    2.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9679    3.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9679    4.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 10  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,498)
6737

>  <Formula> (1,498)
C21H17N3O2S

>  <MolWeight> (1,498)
375.44358

>  <Cat> (1,498)
S8704

>  <Name> (1,498)
iCRT14

>  <Synonyms> (1,498)
N/A

>  <Target> (1,498)
Wnt/beta-catenin

>  <Form> (1,498)
free base

>  <CAS> (1,498)
677331-12-3

>  <URL> (1,498)
http://www.selleck.cn/products/icrt14.html

$$$$

csChFnd80/08032010512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
  8 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,499)
6739

>  <Formula> (1,499)
C21H24N4O4

>  <MolWeight> (1,499)
396.43966

>  <Cat> (1,499)
S8743

>  <Name> (1,499)
SKLB-23bb

>  <Synonyms> (1,499)
N/A

>  <Target> (1,499)
HDAC

>  <Form> (1,499)
free base

>  <CAS> (1,499)
1815580-06-3

>  <URL> (1,499)
http://www.selleck.cn/products/sklb-23bb.html

$$$$

csChFnd80/08032010512D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 33 35  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,500)
6741

>  <Formula> (1,500)
C34H38N2O4

>  <MolWeight> (1,500)
538.67652

>  <Cat> (1,500)
S8818

>  <Name> (1,500)
V-9302

>  <Synonyms> (1,500)
N/A

>  <Target> (1,500)
Amino acid transport

>  <Form> (1,500)
free base

>  <CAS> (1,500)
1855871-76-9

>  <URL> (1,500)
http://www.selleck.cn/products/v-9302.html

$$$$
