untitled.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C47H55ClF3N5O6S3

>  <MolWeight> (1)
974.6127096

>  <Item Name> (1)
ABT-263 (Navitoclax)

>  <Catalog Number> (1)
S1001

>  <Synonyms> (1)
N/A

>  <Target> (1)
Bcl-2

>  <Form> (1)
Free Base

>  <URL> (1)
http://www.selleckchem.com/products/ABT-263.html

>  <CAS Number> (1)
923564-51-6

$$$$
Molecule
csChFnd80/12291617462D

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>  <Mol_ID> (2)
2

>  <Formula> (2)
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>  <MolWeight> (2)
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>  <Item Name> (2)
ABT-737

>  <Catalog Number> (2)
S1002

>  <Synonyms> (2)
N/A

>  <Target> (2)
Bcl-2

>  <Form> (2)
Free Base

>  <URL> (2)
http://www.selleckchem.com/products/ABT-737.html

>  <CAS Number> (2)
852808-04-9

>  <ALogP> (2)
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>  <HBA_Count> (2)
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>  <HBD_Count> (2)
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>  <Num_RotatableBonds> (2)
16

$$$$
untitled.cdx
csChFnd80/12291617462D

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Linifanib (ABT-869)

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AL-39324

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PDGFR, VEGFR

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Free Base

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796967-16-3

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C13H16N4O

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S1004

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PARP

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Free Base

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912444-00-9

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0.986

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2

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3

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>  <Name> (4)
ABT-888(Veliparib).cdx

$$$$
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5

>  <Formula> (5)
C22H18N4OS

>  <MolWeight> (5)
386.46952

>  <Item Name> (5)
Axitinib

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S1005

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AG 013736

>  <Target> (5)
VEGFR, PDGFR, c-Kit

>  <Form> (5)
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>  <URL> (5)
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319460-85-0

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untitled.cdx

$$$$
untitled.cdx
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6

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Src, Bcr-Abl

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379231-04-6

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untitled.cdx

$$$$
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Src

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$$$$
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Dasatinib.cdx

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EGFR

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M  END
>  <Mol_ID> (18)
19

>  <Formula> (18)
C21H23N3O2

>  <MolWeight> (18)
349.42622

>  <Item Name> (18)
Panobinostat

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S1030

>  <Synonyms> (18)
N/A

>  <Target> (18)
HDAC

>  <Form> (18)
Free Base

>  <URL> (18)
http://www.selleckchem.com/products/LBH-589.html

>  <CAS Number> (18)
404950-80-7

>  <ALogP> (18)
3.194

>  <HBA_Count> (18)
1

>  <HBD_Count> (18)
3

>  <Num_RotatableBonds> (18)
7

>  <Name> (18)
untitled.cdx

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (19)
20

>  <Formula> (19)
C22H29N5O9P2

>  <MolWeight> (19)
569.441282

>  <Item Name> (19)
Motesanib Diphosphate

>  <Catalog Number> (19)
S1032

>  <Synonyms> (19)
AMG-706

>  <Target> (19)
VEGFR, PDGFR, c-Kit

>  <Form> (19)
Diphosphate

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

>  <CAS Number> (19)
857876-30-3

>  <ALogP> (19)
1.783

>  <HBA_Count> (19)
3

>  <HBD_Count> (19)
3

>  <Num_RotatableBonds> (19)
5

>  <Name> (19)
Motesanib Diphosphate(AMG-706).cdx

$$$$
untitled.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (20)
21

>  <Formula> (20)
C28H22F3N7O

>  <MolWeight> (20)
529.5157896

>  <Item Name> (20)
Nilotinib (AMN-107)

>  <Catalog Number> (20)
S1033

>  <Synonyms> (20)
Tasigna

>  <Target> (20)
Bcr-Abl

>  <Form> (20)
Free Base

>  <URL> (20)
http://www.selleckchem.com/products/Nilotinib.html

>  <CAS Number> (20)
641571-10-0

>  <ALogP> (20)
5.084

>  <HBA_Count> (20)
5

>  <HBD_Count> (20)
2

>  <Num_RotatableBonds> (20)
7

>  <Name> (20)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/12291617462D

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22

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C21H24ClN7O2S

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473.97896

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Pazopanib HCl

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S1035

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GW786034

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VEGFR, PDGFR, c-Kit

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Hydrochloride

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

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635702-64-6

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4.123

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untitled.cdx

$$$$
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23

>  <Formula> (22)
C16H14F3IN2O4

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>  <Item Name> (22)
PD0325901

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S1036

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N/A

>  <Target> (22)
MEK

>  <Form> (22)
Free Base

>  <URL> (22)
http://www.selleckchem.com/products/PD-0325901.html

>  <CAS Number> (22)
391210-10-9

>  <ALogP> (22)
2.578

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2

>  <HBD_Count> (22)
4

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>  <Name> (22)
untitled.cdx

$$$$
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>  <Formula> (23)
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N/A

>  <Target> (23)
DNA-PK, PI3K, mTOR

>  <Form> (23)
Free Base

>  <URL> (23)
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>  <CAS Number> (23)
371935-74-9

>  <ALogP> (23)
2.798

>  <HBA_Count> (23)
5

>  <HBD_Count> (23)
1

>  <Num_RotatableBonds> (23)
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>  <Name> (23)
1.cdx

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C5H6ClNO5RRu

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>  <Item Name> (24)
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>  <Target> (24)
Others

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Free Base

>  <URL> (24)
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>  <CAS Number> (24)
475473-26-8

>  <ALogP> (24)
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>  <Name> (24)
S7448.cdx

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M  END
>  <Mol_ID> (25)
27

>  <Formula> (25)
C51H79NO13

>  <MolWeight> (25)
914.17186

>  <Item Name> (25)
Rapamycin (Sirolimus)

>  <Catalog Number> (25)
S1039

>  <Synonyms> (25)
N/A

>  <Target> (25)
mTOR

>  <Form> (25)
Free Base

>  <URL> (25)
http://www.selleckchem.com/products/Rapamycin.html

>  <CAS Number> (25)
53123-88-9

>  <ALogP> (25)
6.295

>  <HBA_Count> (25)
10

>  <HBD_Count> (25)
2

>  <Num_RotatableBonds> (25)
6

>  <Name> (25)
RAPAMYCIN.cdx

$$$$

csChFnd80/12291617462D

 43 45  0  0  0  0  0  0  0  0999 V2000
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   10.3905  -15.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4 12  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
M  END
>  <Mol_ID> (26)
28

>  <Formula> (26)
C28H24ClF3N4O6S

>  <MolWeight> (26)
637.0265696

>  <Item Name> (26)
Sorafenib (Nexavar)

>  <Catalog Number> (26)
S1040

>  <Synonyms> (26)
Bay 43-9006

>  <Target> (26)
VEGFR, PDGFR, Raf

>  <Form> (26)
Tosylate

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

>  <CAS Number> (26)
475207-59-1

>  <ALogP> (26)
5.824

>  <HBA_Count> (26)
4

>  <HBD_Count> (26)
3

>  <Num_RotatableBonds> (26)
7

$$$$
Trichostatin A.cdx
csChFnd80/12291617462D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  2  0  0  0  0
 13 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 11 22  1  1  0  0  0
M  END
>  <Mol_ID> (27)
30

>  <Formula> (27)
C17H22N2O3

>  <MolWeight> (27)
302.36818

>  <Item Name> (27)
Trichostatin A (TSA)

>  <Catalog Number> (27)
S1045

>  <Synonyms> (27)
TSA

>  <Target> (27)
HDAC

>  <Form> (27)
Free Base

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

>  <CAS Number> (27)
58880-19-6

>  <ALogP> (27)
2.772

>  <HBA_Count> (27)
2

>  <HBD_Count> (27)
1

>  <Num_RotatableBonds> (27)
6

>  <Name> (27)
Trichostatin A.cdx

$$$$
untitled.cdx
csChFnd80/12291617462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (28)
31

>  <Formula> (28)
C22H24BrFN4O2

>  <MolWeight> (28)
475.3539632

>  <Item Name> (28)
Vandetanib (Zactima)

>  <Catalog Number> (28)
S1046

>  <Synonyms> (28)
ZD6474

>  <Target> (28)
VEGFR

>  <Form> (28)
Free Base

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

>  <CAS Number> (28)
443913-73-3

>  <ALogP> (28)
5.087

>  <HBA_Count> (28)
4

>  <HBD_Count> (28)
1

>  <Num_RotatableBonds> (28)
6

>  <Name> (28)
untitled.cdx

$$$$
vorinostat.cdx
csChFnd80/12291617462D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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HDAC

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149647-78-9

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Aurora Kinase

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ROCK

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HSP

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Enzastaurin (LY317615)

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S1055

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N/A

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PKC

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Free Base

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http://www.selleckchem.com/products/Enzastaurin.html

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170364-57-5

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4.32

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3

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1

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5

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untitled.cdx

$$$$
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>  <Mol_ID> (35)
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KU-0059436

>  <Target> (35)
PARP

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Free Base

>  <URL> (35)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

>  <CAS Number> (35)
763113-22-0

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AZD2281.cdx

$$$$
untitled.cdx
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41

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Masitinib (AB1010)

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S1064

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N/A

>  <Target> (36)
c-Kit, PDGFR, FGFR, FAK

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Free Base

>  <URL> (36)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

>  <CAS Number> (36)
790299-79-5

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4.475

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3

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2

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>  <Name> (36)
untitled.cdx

$$$$
untitled.cdx
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S1080

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PKI-SU11274

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c-Met

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Free Base

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http://www.selleckchem.com/products/SU11274.html

>  <CAS Number> (45)
658084-23-2

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3.477

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>  <Mol_ID> (46)
51

>  <Formula> (46)
C19H14Cl2N2O3S

>  <MolWeight> (46)
421.29706

>  <Item Name> (46)
Vismodegib (GDC-0449)

>  <Catalog Number> (46)
S1082

>  <Synonyms> (46)
N/A

>  <Target> (46)
Hedgehog, P-gp

>  <Form> (46)
Free Base

>  <URL> (46)
http://www.selleckchem.com/products/GDC-0449.html

>  <CAS Number> (46)
879085-55-9

>  <ALogP> (46)
4.265

>  <HBA_Count> (46)
4

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1

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>  <Name> (46)
untitled.cdx

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Brivanib.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (47)
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>  <Formula> (47)
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>  <Item Name> (47)
Brivanib (BMS-540215)

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S1084

>  <Synonyms> (47)
N/A

>  <Target> (47)
VEGFR, FGFR

>  <Form> (47)
Free Base

>  <URL> (47)
http://www.selleckchem.com/products/Brivanib.html

>  <CAS Number> (47)
649735-46-6

>  <ALogP> (47)
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4

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2

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5

>  <Name> (47)
Brivanib.cdx

$$$$
untitled.cdx
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>  <Mol_ID> (48)
53

>  <Formula> (48)
C15H14N2O4S

>  <MolWeight> (48)
318.34766

>  <Item Name> (48)
Belinostat (PXD101)

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S1085

>  <Synonyms> (48)
N/A

>  <Target> (48)
HDAC

>  <Form> (48)
Free Base

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http://www.selleckchem.com/products/Belinostat.html

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414864-00-9

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>  <Name> (48)
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54

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C7H5IN2O3

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SAR240550

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PARP

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BSI-201.cdx

$$$$
untitled.cdx
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c-Met

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S1095

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N/A

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HDAC

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Free Base

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http://www.selleckchem.com/products/LAQ824(NVP-LAQ824).html

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404951-53-7

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3.045

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Phosphate

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http://www.selleckchem.com/products/AG-014699.html

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Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

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Everolimus.cdx

$$$$
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TW 37.cdx

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M  END
>  <Mol_ID> (79)
88

>  <Formula> (79)
C31H43N3O8

>  <MolWeight> (79)
585.68842

>  <Item Name> (79)
17-AAG (Tanespimycin)

>  <Catalog Number> (79)
S1141

>  <Synonyms> (79)
N/A

>  <Target> (79)
HSP

>  <Form> (79)
Free Base

>  <URL> (79)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

>  <CAS Number> (79)
75747-14-7

>  <ALogP> (79)
2.524

>  <HBA_Count> (79)
7

>  <HBD_Count> (79)
4

>  <Num_RotatableBonds> (79)
7

>  <Name> (79)
untitled.cdx

$$$$

csChFnd80/12291617462D

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M  END
>  <Mol_ID> (80)
89

>  <Formula> (80)
C22H24FN5O4

>  <MolWeight> (80)
441.4554632

>  <Item Name> (80)
Brivanib alaninate (BMS-582664)

>  <Catalog Number> (80)
S1138

>  <Synonyms> (80)
N/A

>  <Target> (80)
VEGFR, FGFR

>  <Form> (80)
Alaninate

>  <URL> (80)
http://www.selleckchem.com/products/Brivanib-alaninate.html

>  <CAS Number> (80)
649735-63-7

>  <ALogP> (80)
3.383

>  <HBA_Count> (80)
6

>  <HBD_Count> (80)
2

>  <Num_RotatableBonds> (80)
8

$$$$
17-DMAG.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (81)
90

>  <Formula> (81)
C32H49ClN4O8

>  <MolWeight> (81)
653.20646

>  <Item Name> (81)
17-DMAG HCl (Alvespimycin)

>  <Catalog Number> (81)
S1142

>  <Synonyms> (81)
NSC 707545

>  <Target> (81)
HSP

>  <Form> (81)
Hydrochloride

>  <URL> (81)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

>  <CAS Number> (81)
467214-21-7

>  <ALogP> (81)
2.428

>  <HBA_Count> (81)
7

>  <HBD_Count> (81)
4

>  <Num_RotatableBonds> (81)
8

>  <Name> (81)
17-DMAG.cdx

$$$$
AG-490.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (82)
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CDK

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Aurora Kinase

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STAT

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EGFR

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csChFnd80/12291617462D

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C14H11F3N2OS

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N/A

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Wnt/beta-catenin

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Free Base

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284028-89-3

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XAV-939.cdx

$$$$
ENMD-2076.cdx
csChFnd80/12291617462D

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115

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C21H25N7

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ENMD-2076

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S1181

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N/A

>  <Target> (101)
Flt, Aurora Kinase, VEGFR

>  <Form> (101)
Tartaric Acid

>  <URL> (101)
http://www.selleckchem.com/products/ENMD-2076.html

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934353-76-1

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4.015

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ENMD-2076.cdx

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/12291617462D

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116

>  <Formula> (102)
C35H46FN5O9S

>  <MolWeight> (102)
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>  <Item Name> (102)
Danoprevir

>  <Catalog Number> (102)
S1183

>  <Synonyms> (102)
RG7227, ITMN-191, RO5190591

>  <Target> (102)
Proteasome, HCV Protease

>  <Form> (102)
Free Base

>  <URL> (102)
http://www.selleckchem.com/products/Danoprevir.html

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850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

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>  <Name> (102)
Danoprevir (RG7227,ITMN-191,RO5190591).cdx

$$$$
Ritonavir.cdx
csChFnd80/12291617462D

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Norvir, Norvir Softgel

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HIV Protease

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csChFnd80/12291617462D

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>  <Mol_ID> (104)
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GTx-024, MK-2866

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Androgen Receptor

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841205-47-8

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Ostarine(MK-2866).cdx

$$$$
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csChFnd80/12291617462D

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Telomerase

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321674-73-1

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BIBR1532.cdx

$$$$
Anastrozole.cdx
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csChFnd80/12291617462D

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M  END
>  <Mol_ID> (107)
125

>  <Formula> (107)
C24H26N4O4

>  <MolWeight> (107)
434.48764

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CUDC-101

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S1194

>  <Synonyms> (107)
N/A

>  <Target> (107)
HDAC, EGFR, HER2

>  <Form> (107)
Free Base

>  <URL> (107)
http://www.selleckchem.com/products/CUDC-101.html

>  <CAS Number> (107)
1012054-59-9

>  <ALogP> (107)
5.376

>  <HBA_Count> (107)
5

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S119401 CUDC-101.cdx

$$$$
Exemestane.cdx
csChFnd80/12291617462D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (108)
126

>  <Formula> (108)
C20H24O2

>  <MolWeight> (108)
296.40336

>  <Item Name> (108)
Exemestane

>  <Catalog Number> (108)
S1196

>  <Synonyms> (108)
Aromasin

>  <Target> (108)
Aromatase

>  <Form> (108)
Free Base

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

>  <CAS Number> (108)
107868-30-4

>  <ALogP> (108)
3.606

>  <HBA_Count> (108)
2

>  <HBD_Count> (108)
0

>  <Num_RotatableBonds> (108)
0

>  <Name> (108)
Exemestane.cdx

$$$$
Irinotecan.cdx
csChFnd80/12291617462D

 43 49  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (109)
127

>  <Formula> (109)
C33H38N4O6

>  <MolWeight> (109)
586.67802

>  <Item Name> (109)
Irinotecan

>  <Catalog Number> (109)
S1198

>  <Synonyms> (109)
Camptosar, Campto

>  <Target> (109)
Topoisomerase

>  <Form> (109)
Free Base

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

>  <CAS Number> (109)
97682-44-5

>  <ALogP> (109)
3.686

>  <HBA_Count> (109)
6

>  <HBD_Count> (109)
0

>  <Num_RotatableBonds> (109)
5

>  <Name> (109)
Irinotecan.cdx

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/12291617462D

 16 17  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (110)
129

>  <Formula> (110)
C8H12N4O4

>  <MolWeight> (110)
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>  <Item Name> (110)
Decitabine

>  <Catalog Number> (110)
S1200

>  <Synonyms> (110)
Dacogen

>  <Target> (110)
DNA/RNA Synthesis

>  <Form> (110)
Free Base

>  <URL> (110)
http://www.selleckchem.com/products/Decitabine.html

>  <CAS Number> (110)
2353-33-5

>  <ALogP> (110)
-1.093

>  <HBA_Count> (110)
4

>  <HBD_Count> (110)
3

>  <Num_RotatableBonds> (110)
2

>  <Name> (110)
decitabine (2¡ä-deoxy-5-azacytidine).cdx

$$$$
Dutasteride.cdx
csChFnd80/12291617462D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (111)
130

>  <Formula> (111)
C27H30F6N2O2

>  <MolWeight> (111)
528.5297192

>  <Item Name> (111)
Dutasteride

>  <Catalog Number> (111)
S1202

>  <Synonyms> (111)
Avodart

>  <Target> (111)
5-alpha Reductase

>  <Form> (111)
Free Base

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

>  <CAS Number> (111)
164656-23-9

>  <ALogP> (111)
5.703

>  <HBA_Count> (111)
2

>  <HBD_Count> (111)
2

>  <Num_RotatableBonds> (111)
4

>  <Name> (111)
Dutasteride.cdx

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (112)
131

>  <Formula> (112)
C16H15BrClN5O4S

>  <MolWeight> (112)
488.7434

>  <Item Name> (112)
PIK-75

>  <Catalog Number> (112)
S1205

>  <Synonyms> (112)
N/A

>  <Target> (112)
PI3K, DNA-PK

>  <Form> (112)
Hydrochloride

>  <URL> (112)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

>  <CAS Number> (112)
372196-77-5

>  <ALogP> (112)
3.272

>  <HBA_Count> (112)
4

>  <HBD_Count> (112)
0

>  <Num_RotatableBonds> (112)
5

>  <Name> (112)
PIK-75 Hydrochloride.cdx

$$$$
AV-951.cdx
csChFnd80/12291617462D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (113)
132

>  <Formula> (113)
C22H19ClN4O5

>  <MolWeight> (113)
454.86306

>  <Item Name> (113)
Tivozanib (AV-951)

>  <Catalog Number> (113)
S1207

>  <Synonyms> (113)
N/A

>  <Target> (113)
VEGFR, c-Kit, PDGFR

>  <Form> (113)
Free Base

>  <URL> (113)
http://www.selleckchem.com/products/AV-951.html

>  <CAS Number> (113)
475108-18-0

>  <ALogP> (113)
4.039

>  <HBA_Count> (113)
7

>  <HBD_Count> (113)
2

>  <Num_RotatableBonds> (113)
6

>  <Name> (113)
AV-951.cdx

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/12291617462D

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>  <Mol_ID> (114)
133

>  <Formula> (114)
C27H30ClNO11

>  <MolWeight> (114)
579.9802

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Doxorubicin (Adriamycin)

>  <Catalog Number> (114)
S1208

>  <Synonyms> (114)
N/A

>  <Target> (114)
Topoisomerase

>  <Form> (114)
Hydrochloride

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

>  <CAS Number> (114)
25316-40-9

>  <ALogP> (114)
0.338

>  <HBA_Count> (114)
6

>  <HBD_Count> (114)
5

>  <Num_RotatableBonds> (114)
5

>  <Name> (114)
Adriamycin (Doxorubicin Hydrochloride).cdx

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (115)
135

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C20H22N8O5

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454.43928

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Abitrexate (Methotrexate)

>  <Catalog Number> (115)
S1210

>  <Synonyms> (115)
Methotrexate, Rheumatrex, Trexall

>  <Target> (115)
DHFR

>  <Form> (115)
Free Base

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

>  <CAS Number> (115)
59-05-2

>  <ALogP> (115)
0.114

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7

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3

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9

>  <Name> (115)
Abitrexate (Methotrexate).cdx

$$$$
OSI-930.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (116)
140

>  <Formula> (116)
C22H16F3N3O2S

>  <MolWeight> (116)
443.4415496

>  <Item Name> (116)
OSI-930

>  <Catalog Number> (116)
S1220

>  <Synonyms> (116)
N/A

>  <Target> (116)
c-Kit, VEGFR

>  <Form> (116)
Free Base

>  <URL> (116)
http://www.selleckchem.com/products/OSI-930.html

>  <CAS Number> (116)
728033-96-3

>  <ALogP> (116)
6.266

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3

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2

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7

>  <Name> (116)
OSI-930.cdx

$$$$
Etoposide.cdx
csChFnd80/12291617462D

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Etoposide (VP-16)
Etoposide

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S1225

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Vepesid

>  <Target> (117)
Topoisomerase

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Free Base

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33419-42-0

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Etoposide.cdx

$$$$
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S1226

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N/A

>  <Target> (118)
mTOR

>  <Form> (118)
Free Base

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http://www.selleckchem.com/products/KU-0063794.html

>  <CAS Number> (118)
938440-64-3

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KU-0063794.cdx

$$$$
Topotecan.cdx
csChFnd80/12291617462D

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149

>  <Formula> (119)
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>  <Item Name> (119)
Topotecan HCl

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>  <Synonyms> (119)
Hycamtin, NSC 609699

>  <Target> (119)
Topoisomerase

>  <Form> (119)
Hydrochloride

>  <URL> (119)
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>  <CAS Number> (119)
119413-54-6

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Topotecan.cdx

$$$$
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csChFnd80/12291617462D

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S1233

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HIF

>  <Form> (120)
Free Base

>  <URL> (120)
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362-07-2

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2-Methoxyestradiol.cdx

$$$$
Letrozole.cdx
csChFnd80/12291617462D

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S1235

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Femara, Piroxicam

>  <Target> (121)
Aromatase

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Free Base

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112809-51-5

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Letrozole.cdx

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/12291617462D

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C6H6N6O2

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Temozolomide

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S1237

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Methazolastone, Temodar, Temodal

>  <Target> (122)
Others

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Free Base

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

>  <CAS Number> (122)
85622-93-1

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0.052

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5

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1

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Methazolastone (Temozolomide).cdx

$$$$
MP-470.cdx
csChFnd80/12291617462D

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154

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C23H21N5O3S

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Amuvatinib (MP-470)

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S1244

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N/A

>  <Target> (123)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (123)
Free Base

>  <URL> (123)
http://www.selleckchem.com/products/MP-470.html

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850879-09-3

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4.867

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5

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MP-470.cdx

$$$$
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csChFnd80/12291617462D

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S1249

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N/A

>  <Target> (124)
CDK, Aurora Kinase

>  <Form> (124)
Free Base

>  <URL> (124)
http://www.selleckchem.com/products/JNJ-7706621.html

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443797-96-4

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JNJ-7706621.cdx

$$$$
Dienogest.cdx
csChFnd80/12291617462D

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Natazia

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Estrogen/progestogen Receptor

>  <Form> (125)
Free Base

>  <URL> (125)
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>  <CAS Number> (125)
65928-58-7

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Dienogest.cdx

$$$$
prasugrel.cdx
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>  <Mol_ID> (126)
161

>  <Formula> (126)
C20H20FNO3S

>  <MolWeight> (126)
373.4411032

>  <Item Name> (126)
Prasugrel (Effient)

>  <Catalog Number> (126)
S1258

>  <Synonyms> (126)
Effient, Efient, Prasita

>  <Target> (126)
P2 Receptor

>  <Form> (126)
Free Base

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

>  <CAS Number> (126)
150322-43-3

>  <ALogP> (126)
3.801

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3

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0

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>  <Name> (126)
prasugrel.cdx

$$$$
Ramelteon.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (127)
162

>  <Formula> (127)
C16H21NO2

>  <MolWeight> (127)
259.34344

>  <Item Name> (127)
Ramelteon (TAK-375)

>  <Catalog Number> (127)
S1259

>  <Synonyms> (127)
Rozerem, TAK-375

>  <Target> (127)
Others

>  <Form> (127)
Free Base

>  <URL> (127)
http://www.selleckchem.com/products/Ramelteon.html

>  <CAS Number> (127)
196597-26-9

>  <ALogP> (127)
2.826

>  <HBA_Count> (127)
2

>  <HBD_Count> (127)
1

>  <Num_RotatableBonds> (127)
4

>  <Name> (127)
Ramelteon.cdx

$$$$
s4261.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (128)
163

>  <Formula> (128)
C18H18ClMnN2O4

>  <MolWeight> (128)
416.737569

>  <Item Name> (128)
EUK 134

>  <Catalog Number> (128)
S4261

>  <Synonyms> (128)
N/A

>  <Target> (128)
Beta Amyloid

>  <Form> (128)
Free Base

>  <URL> (128)
http://www.selleckchem.com/products/euk-134.html

>  <CAS Number> (128)
81065-76-1

>  <ALogP> (128)
3.526

>  <HBA_Count> (128)
4

>  <HBD_Count> (128)
0

>  <Num_RotatableBonds> (128)
2

>  <Name> (128)
s4261.cdx

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (129)
164

>  <Formula> (129)
C22H23ClF3N

>  <MolWeight> (129)
393.8729296

>  <Item Name> (129)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Catalog Number> (129)
S1260

>  <Synonyms> (129)
Mimpara, Sensipar

>  <Target> (129)
CaSR

>  <Form> (129)
Hydrochloride

>  <URL> (129)
http://www.selleckchem.com/products/Cinacalcet-hydrochloride.html

>  <CAS Number> (129)
364782-34-3

>  <ALogP> (129)
6.338

>  <HBA_Count> (129)
0

>  <HBD_Count> (129)
1

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7

>  <Name> (129)
Cinacalcet Hydrochloride.cdx

$$$$
Celecoxib.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (130)
165

>  <Formula> (130)
C17H14F3N3O2S

>  <MolWeight> (130)
381.3721696

>  <Item Name> (130)
Celecoxib

>  <Catalog Number> (130)
S1261

>  <Synonyms> (130)
Celebrex, Celebra

>  <Target> (130)
COX

>  <Form> (130)
Free Base

>  <URL> (130)
http://www.selleckchem.com/products/Celecoxib.html

>  <CAS Number> (130)
169590-42-5

>  <ALogP> (130)
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>  <Name> (130)
Celecoxib.cdx

$$$$
BMS-708163.cdx
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Raf

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Solian

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Dopamine Receptor

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Free Base

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Aniracetam.cdx
csChFnd80/12291617462D

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Draganon, Sarpul, Ampamet

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AMPA Receptor-kainate Receptor-NMDA Receptor

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Free Base

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Aniracetam.cdx

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Asenapine maleate.cdx
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Saphris

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Adrenergic Receptor, 5-HT Receptor

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65576-45-6, 135883-08-8 (Maleic acid)

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$$$$
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RAAS

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>  <Mol_ID> (139)
179

>  <Formula> (139)
C29H38O4

>  <MolWeight> (139)
450.60962

>  <Item Name> (139)
Celastrol

>  <Catalog Number> (139)
S1290

>  <Synonyms> (139)
N/A

>  <Target> (139)
Others

>  <Form> (139)
Free Base

>  <URL> (139)
http://www.selleckchem.com/products/Celastrol.html

>  <CAS Number> (139)
34157-83-0

>  <ALogP> (139)
5.475

>  <HBA_Count> (139)
2

>  <HBD_Count> (139)
1

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1

>  <Name> (139)
Celastrol.cdx

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (140)
180

>  <Formula> (140)
C21H27Cl3N2O3

>  <MolWeight> (140)
461.80968

>  <Item Name> (140)
Cetirizine Dihydrochloride

>  <Catalog Number> (140)
S1291

>  <Synonyms> (140)
Zyrtec, Reactine

>  <Target> (140)
Histamine Receptor

>  <Form> (140)
Hydrochloride

>  <URL> (140)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

>  <CAS Number> (140)
83881-52-1

>  <ALogP> (140)
1.217

>  <HBA_Count> (140)
2

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0

>  <Num_RotatableBonds> (140)
8

>  <Name> (140)
CETIRIZINE DI HCL.cdx

$$$$
Cilnidipine.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (141)
181

>  <Formula> (141)
C27H28N2O7

>  <MolWeight> (141)
492.52042

>  <Item Name> (141)
Cilnidipine

>  <Catalog Number> (141)
S1293

>  <Synonyms> (141)
FRC 8653

>  <Target> (141)
Calcium Channel

>  <Form> (141)
Free Base

>  <URL> (141)
http://www.selleckchem.com/products/Cilnidipine.html

>  <CAS Number> (141)
132203-70-4

>  <ALogP> (141)
3.686

>  <HBA_Count> (141)
5

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1

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12

>  <Name> (141)
Cilnidipine.cdx

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (142)
185

>  <Formula> (142)
C21H24ClNO

>  <MolWeight> (142)
341.87436

>  <Item Name> (142)
Dapoxetine hydrochloride (Priligy)

>  <Catalog Number> (142)
S1869

>  <Synonyms> (142)
Priligy, LY-210448 hydrochloride

>  <Target> (142)
5-HT Receptor

>  <Form> (142)
Hydrochloride

>  <URL> (142)
http://www.selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

>  <CAS Number> (142)
129938-20-1

>  <ALogP> (142)
4.917

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1

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0

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>  <Name> (142)
Dapoxetine hydrochloride.cdx

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (143)
186

>  <Formula> (143)
C10H8Cl3N3O

>  <MolWeight> (143)
292.54902

>  <Item Name> (143)
Anagrelide hydrochloride

>  <Catalog Number> (143)
S3172

>  <Synonyms> (143)
N/A

>  <Target> (143)
PDE

>  <Form> (143)
Hydrochloride

>  <URL> (143)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

>  <CAS Number> (143)
58579-51-4

>  <ALogP> (143)
2.347

>  <HBA_Count> (143)
2

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1

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0

>  <Name> (143)
Anagrelide hydrochloride.cdx

$$$$
Felodipine.cdx
csChFnd80/12291617462D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (144)
188

>  <Formula> (144)
C18H19Cl2NO4

>  <MolWeight> (144)
384.25376

>  <Item Name> (144)
Felodipine (Plendil)

>  <Catalog Number> (144)
S1885

>  <Synonyms> (144)
Renedil, Feloday

>  <Target> (144)
NULL

>  <Form> (144)
Free Base

>  <URL> (144)
http://www.selleckchem.com/products/Felodipine(Plendil).html

>  <CAS Number> (144)
72509-76-3

>  <ALogP> (144)
3.549

>  <HBA_Count> (144)
4

>  <HBD_Count> (144)
1

>  <Num_RotatableBonds> (144)
6

>  <Name> (144)
Felodipine.cdx

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/12291617462D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (145)
200

>  <Formula> (145)
C14H10Cl2NNaO2

>  <MolWeight> (145)
318.13047

>  <Item Name> (145)
Diclofenac

>  <Catalog Number> (145)
S1903

>  <Synonyms> (145)
Voltaren, Solaraze, Ecofenac

>  <Target> (145)
COX

>  <Form> (145)
Sodium Salt

>  <URL> (145)
http://www.selleckchem.com/products/Diclofenac-sodium.html

>  <CAS Number> (145)
15307-79-6

>  <ALogP> (145)
2.899

>  <HBA_Count> (145)
0

>  <HBD_Count> (145)
1

>  <Num_RotatableBonds> (145)
4

>  <Name> (145)
ARTHROTEC (diclofenac sodium).cdx

$$$$
Flutamide .cdx
csChFnd80/12291617462D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (146)
202

>  <Formula> (146)
C11H11F3N2O3

>  <MolWeight> (146)
276.2118496

>  <Item Name> (146)
Flutamide (Eulexin)

>  <Catalog Number> (146)
S1908

>  <Synonyms> (146)
Flutamin, Drogenil

>  <Target> (146)
P450

>  <Form> (146)
Free Base

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

>  <CAS Number> (146)
13311-84-7

>  <ALogP> (146)
2.916

>  <HBA_Count> (146)
1

>  <HBD_Count> (146)
1

>  <Num_RotatableBonds> (146)
4

>  <Name> (146)
Flutamide .cdx

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (147)
203

>  <Formula> (147)
C24H25FNNaO4

>  <MolWeight> (147)
433.4477732

>  <Item Name> (147)
Fluvastatin sodium (Lescol)

>  <Catalog Number> (147)
S1909

>  <Synonyms> (147)
Vastin

>  <Target> (147)
HMG-CoA Reductase

>  <Form> (147)
Sodium

>  <URL> (147)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

>  <CAS Number> (147)
93957-55-2

>  <ALogP> (147)
2.77

>  <HBA_Count> (147)
0

>  <HBD_Count> (147)
2

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8

>  <Name> (147)
FLUVASTATIN SODIUM.cdx

$$$$
Irsogladine.cdx
csChFnd80/12291617462D

 16 17  0  0  0  0  0  0  0  0999 V2000
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 14  7  1  0  0  0  0
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M  END
>  <Mol_ID> (148)
209

>  <Formula> (148)
C9H7Cl2N5

>  <MolWeight> (148)
256.09138

>  <Item Name> (148)
Irsogladine

>  <Catalog Number> (148)
S1929

>  <Synonyms> (148)
N/A

>  <Target> (148)
Others

>  <Form> (148)
Free Base

>  <URL> (148)
http://www.selleckchem.com/products/Irsogladine-maleate.html

>  <CAS Number> (148)
57381-26-7

>  <ALogP> (148)
2.443

>  <HBA_Count> (148)
3

>  <HBD_Count> (148)
2

>  <Num_RotatableBonds> (148)
1

>  <Name> (148)
Irsogladine.cdx

$$$$
Medetomidine hcl.cdx
csChFnd80/12291617462D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9215    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  1  0  0  0  0
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  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
 15  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (149)
212

>  <Formula> (149)
C13H17ClN2

>  <MolWeight> (149)
236.74048

>  <Item Name> (149)
Medetomidine HCl

>  <Catalog Number> (149)
S3060

>  <Synonyms> (149)
N/A

>  <Target> (149)
Adrenergic Receptor

>  <Form> (149)
HCl

>  <URL> (149)
http://www.selleckchem.com/products/medetomidine-hcl.html

>  <CAS Number> (149)
86347-15-1

>  <ALogP> (149)
3.515

>  <HBA_Count> (149)
1

>  <HBD_Count> (149)
1

>  <Num_RotatableBonds> (149)
2

>  <Name> (149)
Medetomidine hcl.cdx

$$$$
Prucalopride.cdx
csChFnd80/12291617462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4288    8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
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 10  2  1  0  0  0  0
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 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
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 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
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 21  9  1  0  0  0  0
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 20 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
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 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (150)
213

>  <Formula> (150)
C18H26ClN3O3

>  <MolWeight> (150)
367.87034

>  <Item Name> (150)
Prucalopride

>  <Catalog Number> (150)
S2875

>  <Synonyms> (150)
N/A

>  <Target> (150)
5-HT Receptor

>  <Form> (150)
Free Base

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

>  <CAS Number> (150)
179474-81-8

>  <ALogP> (150)
1.056

>  <HBA_Count> (150)
3

>  <HBD_Count> (150)
2

>  <Num_RotatableBonds> (150)
6

>  <Name> (150)
Prucalopride.cdx

$$$$
Cilostazol.cdx
csChFnd80/12291617462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (151)
214

>  <Formula> (151)
C20H27N5O2

>  <MolWeight> (151)
369.46068

>  <Item Name> (151)
Cilostazol

>  <Catalog Number> (151)
S1294

>  <Synonyms> (151)
Pletal

>  <Target> (151)
PDE

>  <Form> (151)
Free Base

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

>  <CAS Number> (151)
73963-72-1

>  <ALogP> (151)
3.23

>  <HBA_Count> (151)
5

>  <HBD_Count> (151)
1

>  <Num_RotatableBonds> (151)
7

>  <Name> (151)
Cilostazol.cdx

$$$$
Megestrol Acetate.cdx
csChFnd80/12291617462D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (152)
220

>  <Formula> (152)
C24H32O4

>  <MolWeight> (152)
384.50848

>  <Item Name> (152)
Megestrol Acetate

>  <Catalog Number> (152)
S1304

>  <Synonyms> (152)
Megace, Megace ES

>  <Target> (152)
Androgen Receptor

>  <Form> (152)
Acetate

>  <URL> (152)
http://www.selleckchem.com/products/Megestrol-Acetate.html

>  <CAS Number> (152)
595-33-5

>  <ALogP> (152)
3.505

>  <HBA_Count> (152)
4

>  <HBD_Count> (152)
0

>  <Num_RotatableBonds> (152)
3

>  <Name> (152)
Megestrol Acetate.cdx

$$$$
Alizarin.cdx
csChFnd80/12291617462D

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Alizarin

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>  <Synonyms> (153)
Rubia, alizarin crimson, crimson madder, rose madder

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Others

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Free Base

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http://www.selleckchem.com/products/Alizarin.html

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72-48-0

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2.324

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Alizarin.cdx

$$$$
Costunolide.cdx
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225

>  <Formula> (154)
C15H20O2

>  <MolWeight> (154)
232.3181

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Costunolide

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S1319

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N/A

>  <Target> (154)
Telomerase

>  <Form> (154)
Free Base

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

>  <CAS Number> (154)
553-21-9

>  <ALogP> (154)
4.022

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2

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0

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Costunolide.cdx

$$$$
Dexamethasone.cdx
csChFnd80/12291617462D

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226

>  <Formula> (155)
C22H29FO5

>  <MolWeight> (155)
392.4610632

>  <Item Name> (155)
Dexamethasone

>  <Catalog Number> (155)
S1322

>  <Synonyms> (155)
Decadron

>  <Target> (155)
IL Receptor

>  <Form> (155)
Free Base

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

>  <CAS Number> (155)
50-02-2

>  <ALogP> (155)
1.708

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2

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Dexamethasone.cdx

$$$$
Doxazosin mesylate.cdx
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227

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>  <Item Name> (156)
Doxazosin mesylate

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Cardura, Carduran

>  <Target> (156)
Adrenergic Receptor

>  <Form> (156)
Mesylate

>  <URL> (156)
http://www.selleckchem.com/products/Doxazosin-mesylate.html

>  <CAS Number> (156)
77883-43-3

>  <ALogP> (156)
2.071

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>  <Name> (156)
Doxazosin mesylate.cdx

$$$$
Etodolac.cdx
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M  END
>  <Mol_ID> (157)
228

>  <Formula> (157)
C17H21NO3

>  <MolWeight> (157)
287.35354

>  <Item Name> (157)
Etodolac (Lodine)

>  <Catalog Number> (157)
S1328

>  <Synonyms> (157)
Lodine, Lodine XL

>  <Target> (157)
COX
COX

>  <Form> (157)
Free Base

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

>  <CAS Number> (157)
41340-25-4

>  <ALogP> (157)
3.723

>  <HBA_Count> (157)
2

>  <HBD_Count> (157)
1

>  <Num_RotatableBonds> (157)
4

>  <Name> (157)
Etodolac.cdx

$$$$
Etomidate.cdx
csChFnd80/12291617462D

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    8.9446    6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (158)
229

>  <Formula> (158)
C14H16N2O2

>  <MolWeight> (158)
244.28904

>  <Item Name> (158)
Etomidate

>  <Catalog Number> (158)
S1329

>  <Synonyms> (158)
Amidate

>  <Target> (158)
GABA Receptor

>  <Form> (158)
Free Base

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

>  <CAS Number> (158)
33125-97-2

>  <ALogP> (158)
2.379

>  <HBA_Count> (158)
3

>  <HBD_Count> (158)
0

>  <Num_RotatableBonds> (158)
5

>  <Name> (158)
Etomidate.cdx

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/12291617462D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (159)
232

>  <Formula> (159)
C17H19ClF3NO

>  <MolWeight> (159)
345.7870696

>  <Item Name> (159)
Fluoxetine  HCl

>  <Catalog Number> (159)
S1333

>  <Synonyms> (159)
Prozac, Sarafem

>  <Target> (159)
5-HT Receptor

>  <Form> (159)
Hydrochloride

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

>  <CAS Number> (159)
56296-78-7

>  <ALogP> (159)
4.415

>  <HBA_Count> (159)
1

>  <HBD_Count> (159)
1

>  <Num_RotatableBonds> (159)
7

>  <Name> (159)
Fluoxetine hydrochloride.cdx

$$$$
Genistein.cdx
csChFnd80/12291617462D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (160)
235

>  <Formula> (160)
C15H10O5

>  <MolWeight> (160)
270.2369

>  <Item Name> (160)
Genistein

>  <Catalog Number> (160)
S1342

>  <Synonyms> (160)
N/A

>  <Target> (160)
Topoisomerase
EGFR

>  <Form> (160)
Free Base

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

>  <CAS Number> (160)
446-72-0

>  <ALogP> (160)
2.14

>  <HBA_Count> (160)
2

>  <HBD_Count> (160)
3

>  <Num_RotatableBonds> (160)
1

>  <Name> (160)
Genistein.cdx

$$$$
Glimepiride.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (161)
237

>  <Formula> (161)
C24H34N4O5S

>  <MolWeight> (161)
490.61556

>  <Item Name> (161)
Glimepiride

>  <Catalog Number> (161)
S1344

>  <Synonyms> (161)
Amaryl, Glista OD

>  <Target> (161)
DPP-4

>  <Form> (161)
Free Base

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

>  <CAS Number> (161)
93479-97-1

>  <ALogP> (161)
3.781

>  <HBA_Count> (161)
5

>  <HBD_Count> (161)
3

>  <Num_RotatableBonds> (161)
7

>  <Name> (161)
Glimepiride.cdx

$$$$
TG100-115.cdx
csChFnd80/12291617462D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (162)
238

>  <Formula> (162)
C18H14N6O2

>  <MolWeight> (162)
346.34276

>  <Item Name> (162)
TG100-115

>  <Catalog Number> (162)
S1352

>  <Synonyms> (162)
N/A

>  <Target> (162)
PI3K

>  <Form> (162)
Free Base

>  <URL> (162)
http://www.selleckchem.com/products/TG100-115.html

>  <CAS Number> (162)
677297-51-7

>  <ALogP> (162)
2.687

>  <HBA_Count> (162)
4

>  <HBD_Count> (162)
4

>  <Num_RotatableBonds> (162)
2

>  <Name> (162)
TG100-115.cdx

$$$$
Ketoconazole.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (163)
239

>  <Formula> (163)
C26H28Cl2N4O4

>  <MolWeight> (163)
531.43092

>  <Item Name> (163)
Ketoconazole

>  <Catalog Number> (163)
S1353

>  <Synonyms> (163)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (163)
P450

>  <Form> (163)
Free Base

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

>  <CAS Number> (163)
65277-42-1

>  <ALogP> (163)
3.61

>  <HBA_Count> (163)
5

>  <HBD_Count> (163)
0

>  <Num_RotatableBonds> (163)
7

>  <Name> (163)
Ketoconazole.cdx

$$$$
Lansoprazole.cdx
csChFnd80/12291617462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (164)
240

>  <Formula> (164)
C16H14F3N3O2S

>  <MolWeight> (164)
369.3614696

>  <Item Name> (164)
Lansoprazole

>  <Catalog Number> (164)
S1354

>  <Synonyms> (164)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (164)
Proton Pump

>  <Form> (164)
Free Base

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

>  <CAS Number> (164)
103577-45-3

>  <ALogP> (164)
3.442

>  <HBA_Count> (164)
4

>  <HBD_Count> (164)
1

>  <Num_RotatableBonds> (164)
6

>  <Name> (164)
Lansoprazole.cdx

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/12291617462D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (165)
242

>  <Formula> (165)
C22H23ClN2O2

>  <MolWeight> (165)
382.88322

>  <Item Name> (165)
Loratadine

>  <Catalog Number> (165)
S1358

>  <Synonyms> (165)
Alavert, Claritin

>  <Target> (165)
Histamine Receptor

>  <Form> (165)
Free Base

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

>  <CAS Number> (165)
79794-75-5

>  <ALogP> (165)
5

>  <HBA_Count> (165)
3

>  <HBD_Count> (165)
0

>  <Num_RotatableBonds> (165)
2

>  <Name> (165)
Loratadine(Alavert, Claritin).cdx

$$$$
mgcd265.cdx
csChFnd80/12291617462D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (170)
249

>  <Formula> (170)
C16H17N3O2

>  <MolWeight> (170)
283.32508

>  <Item Name> (170)
Amonafide

>  <Catalog Number> (170)
S1367

>  <Synonyms> (170)
AS1413, Xanafide, Quinamed

>  <Target> (170)
Topoisomerase

>  <Form> (170)
Free Base

>  <URL> (170)
http://www.selleckchem.com/products/Amonafide.html

>  <CAS Number> (170)
69408-81-7

>  <ALogP> (170)
1.162

>  <HBA_Count> (170)
2

>  <HBD_Count> (170)
1

>  <Num_RotatableBonds> (170)
3

>  <Name> (170)
Amonafide.cdx

$$$$
Gestodene.cdx
csChFnd80/12291617462D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (171)
252

>  <Formula> (171)
C21H26O2

>  <MolWeight> (171)
310.42994

>  <Item Name> (171)
Gestodene

>  <Catalog Number> (171)
S1376

>  <Synonyms> (171)
N/A

>  <Target> (171)
Estrogen/progestogen Receptor

>  <Form> (171)
Free Base

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

>  <CAS Number> (171)
60282-87-3

>  <ALogP> (171)
4.462

>  <HBA_Count> (171)
1

>  <HBD_Count> (171)
0

>  <Num_RotatableBonds> (171)
1

>  <Name> (171)
Gestodene.cdx

$$$$
Drospirenone.cdx
csChFnd80/12291617462D

 34 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (172)
253

>  <Formula> (172)
C24H30O3

>  <MolWeight> (172)
366.4932

>  <Item Name> (172)
Drospirenone

>  <Catalog Number> (172)
S1377

>  <Synonyms> (172)
Angeliq

>  <Target> (172)
Estrogen/progestogen Receptor

>  <Form> (172)
Free Base

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

>  <CAS Number> (172)
67392-87-4

>  <ALogP> (172)
3.383

>  <HBA_Count> (172)
3

>  <HBD_Count> (172)
0

>  <Num_RotatableBonds> (172)
0

>  <Name> (172)
Drospirenone.cdx

$$$$
Isotretinoin.cdx
csChFnd80/12291617462D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (173)
254

>  <Formula> (173)
C20H28O2

>  <MolWeight> (173)
300.43512

>  <Item Name> (173)
Isotretinoin

>  <Catalog Number> (173)
S1379

>  <Synonyms> (173)
Accutane, Amnesteem, Claravis, Sotret

>  <Target> (173)
Hydroxylase

>  <Form> (173)
Free Base

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

>  <CAS Number> (173)
4759-48-2

>  <ALogP> (173)
5.551

>  <HBA_Count> (173)
1

>  <HBD_Count> (173)
0

>  <Num_RotatableBonds> (173)
5

>  <Name> (173)
Isotretinoin.cdx

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/12291617462D

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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
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M  END
>  <Mol_ID> (174)
255

>  <Formula> (174)
C37H48N4O5

>  <MolWeight> (174)
628.80082

>  <Item Name> (174)
Lopinavir (ABT-378)

>  <Catalog Number> (174)
S1380

>  <Synonyms> (174)
ABT-378

>  <Target> (174)
HIV Protease

>  <Form> (174)
Free Base

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

>  <CAS Number> (174)
192725-17-0

>  <ALogP> (174)
4.926

>  <HBA_Count> (174)
4

>  <HBD_Count> (174)
4

>  <Num_RotatableBonds> (174)
15

>  <Name> (174)
LOPINAVIR (lopinavir).cdx

$$$$
Mianserin hydrochloride.cdx
csChFnd80/12291617462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7824    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (175)
257

>  <Formula> (175)
C18H21ClN2

>  <MolWeight> (175)
300.82574

>  <Item Name> (175)
Mianserin hydrochloride

>  <Catalog Number> (175)
S1382

>  <Synonyms> (175)
Bolvidon, Norval, Tolvon

>  <Target> (175)
Others

>  <Form> (175)
Hydrochloride

>  <URL> (175)
http://www.selleckchem.com/products/Mianserin-hydrochloride.html

>  <CAS Number> (175)
21535-47-7

>  <ALogP> (175)
4.088

>  <HBA_Count> (175)
0

>  <HBD_Count> (175)
0

>  <Num_RotatableBonds> (175)
0

>  <Name> (175)
Mianserin hydrochloride.cdx

$$$$
Mosapride citrate.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (176)
258

>  <Formula> (176)
C27H33ClFN3O10

>  <MolWeight> (176)
614.0164232

>  <Item Name> (176)
Mosapride citrate

>  <Catalog Number> (176)
S1385

>  <Synonyms> (176)
TAK-370, AS-4370, Gasmot

>  <Target> (176)
5-HT Receptor

>  <Form> (176)
Citrate

>  <URL> (176)
http://www.selleckchem.com/products/Mosapride-citrate.html

>  <CAS Number> (176)
112885-42-4

>  <ALogP> (176)
-1.422

>  <HBA_Count> (176)
6

>  <HBD_Count> (176)
2

>  <Num_RotatableBonds> (176)
12

>  <Name> (176)
Mosapride citrate.cdx

$$$$
Nafamostat mesylate.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (177)
259

>  <Formula> (177)
C21H25N5O8S2

>  <MolWeight> (177)
539.5819

>  <Item Name> (177)
Nafamostat mesylate

>  <Catalog Number> (177)
S1386

>  <Synonyms> (177)
Futhan, FUT-175

>  <Target> (177)
Proteasome

>  <Form> (177)
Mesylate

>  <URL> (177)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

>  <CAS Number> (177)
82956-11-4

>  <ALogP> (177)
1.364

>  <HBA_Count> (177)
2

>  <HBD_Count> (177)
3

>  <Num_RotatableBonds> (177)
6

>  <Name> (177)
Nafamostat mesylate.cdx

$$$$
Omeprazole.cdx
csChFnd80/12291617462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (178)
261

>  <Formula> (178)
C17H19N3O3S

>  <MolWeight> (178)
345.41606

>  <Item Name> (178)
Omeprazole (Prilosec)

>  <Catalog Number> (178)
S1389

>  <Synonyms> (178)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (178)
Proton Pump, ATPase

>  <Form> (178)
Free Base

>  <URL> (178)
http://www.selleckchem.com/products/Omeprazole.html

>  <CAS Number> (178)
73590-58-6

>  <ALogP> (178)
2.904

>  <HBA_Count> (178)
5

>  <HBD_Count> (178)
1

>  <Num_RotatableBonds> (178)
5

>  <Name> (178)
Omeprazole.cdx

$$$$
Pelitinib.cdx
csChFnd80/12291617462D

 33 35  0  0  0  0  0  0  0  0999 V2000
    8.4576    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5156    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 33  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (179)
263

>  <Formula> (179)
C24H23ClFN5O2

>  <MolWeight> (179)
467.9231232

>  <Item Name> (179)
Pelitinib (EKB-569)

>  <Catalog Number> (179)
S1392

>  <Synonyms> (179)
WAY-EKB 569

>  <Target> (179)
EGFR

>  <Form> (179)
Free Base

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

>  <CAS Number> (179)
257933-82-7

>  <ALogP> (179)
4.455

>  <HBA_Count> (179)
3

>  <HBD_Count> (179)
2

>  <Num_RotatableBonds> (179)
8

>  <Name> (179)
Pelitinib.cdx

$$$$
resveratrol.cdx
csChFnd80/12291617462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
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 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (180)
265

>  <Formula> (180)
C14H12O3

>  <MolWeight> (180)
228.24328

>  <Item Name> (180)
Resveratrol

>  <Catalog Number> (180)
S1396

>  <Synonyms> (180)
N/A

>  <Target> (180)
Sirtuin

>  <Form> (180)
Free Base

>  <URL> (180)
http://www.selleckchem.com/products/Resveratrol.html

>  <CAS Number> (180)
501-36-0

>  <ALogP> (180)
3.09

>  <HBA_Count> (180)
0

>  <HBD_Count> (180)
3

>  <Num_RotatableBonds> (180)
2

>  <Name> (180)
resveratrol.cdx

$$$$
Rocuronium bromide.cdx
csChFnd80/12291617462D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (181)
266

>  <Formula> (181)
C32H53BrN2O4

>  <MolWeight> (181)
609.67822

>  <Item Name> (181)
Rocuronium bromide

>  <Catalog Number> (181)
S1397

>  <Synonyms> (181)
Zemuron, Esmeron

>  <Target> (181)
AChR

>  <Form> (181)
Bromide

>  <URL> (181)
http://www.selleckchem.com/products/Rocuronium-bromide.html

>  <CAS Number> (181)
119302-91-9

>  <ALogP> (181)
0.282

>  <HBA_Count> (181)
3

>  <HBD_Count> (181)
1

>  <Num_RotatableBonds> (181)
6

>  <Name> (181)
Rocuronium bromide.cdx

$$$$
Stavudine.cdx
csChFnd80/12291617462D

 16 17  0  0  0  0  0  0  0  0999 V2000
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>  <Name> (186)
Clopidogrel bisulfate.cdx

$$$$
Droxinostat.cdx
csChFnd80/12291617462D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (187)
279

>  <Formula> (187)
C11H14ClNO3

>  <MolWeight> (187)
243.68676

>  <Item Name> (187)
Droxinostat

>  <Catalog Number> (187)
S1422

>  <Synonyms> (187)
N/A

>  <Target> (187)
HDAC

>  <Form> (187)
Free Base

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

>  <CAS Number> (187)
99873-43-5

>  <ALogP> (187)
2.4

>  <HBA_Count> (187)
2

>  <HBD_Count> (187)
1

>  <Num_RotatableBonds> (187)
5

>  <Name> (187)
Droxinostat.cdx

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/12291617462D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (188)
280

>  <Formula> (188)
C24H35Cl2N3O4

>  <MolWeight> (188)
500.4584

>  <Item Name> (188)
Ranolazine dihydrochloride

>  <Catalog Number> (188)
S1425

>  <Synonyms> (188)
RS 43285-193, RS-43285, Ranexa, renolazine

>  <Target> (188)
Calcium Channel

>  <Form> (188)
Dihydrochloride

>  <URL> (188)
http://www.selleckchem.com/products/Ranolazine-dihydrochloride.html

>  <CAS Number> (188)
95635-56-6

>  <ALogP> (188)
3.755

>  <HBA_Count> (188)
3

>  <HBD_Count> (188)
2

>  <Num_RotatableBonds> (188)
9

>  <Name> (188)
Ranolazine dihydrochloride.cdx

$$$$
Repaglinide.cdx
csChFnd80/12291617462D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (189)
281

>  <Formula> (189)
C27H36N2O4

>  <MolWeight> (189)
452.58574

>  <Item Name> (189)
Repaglinide

>  <Catalog Number> (189)
S1426

>  <Synonyms> (189)
Prandin, GlucoNorm, NovoNorm

>  <Target> (189)
Potassium Channel

>  <Form> (189)
Free Base

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

>  <CAS Number> (189)
135062-02-1

>  <ALogP> (189)
5.307

>  <HBA_Count> (189)
3

>  <HBD_Count> (189)
1

>  <Num_RotatableBonds> (189)
10

>  <Name> (189)
Repaglinide.cdx

$$$$
Rolipram.cdx
csChFnd80/12291617462D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (190)
282

>  <Formula> (190)
C16H21NO3

>  <MolWeight> (190)
275.34284

>  <Item Name> (190)
Rolipram

>  <Catalog Number> (190)
S1430

>  <Synonyms> (190)
N/A

>  <Target> (190)
PDE

>  <Form> (190)
Free Base

>  <URL> (190)
http://www.selleckchem.com/products/Rolipram.html

>  <CAS Number> (190)
61413-54-5

>  <ALogP> (190)
2.349

>  <HBA_Count> (190)
3

>  <HBD_Count> (190)
1

>  <Num_RotatableBonds> (190)
4

>  <Name> (190)
Rolipram.cdx

$$$$
A 922500.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (191)
283

>  <Formula> (191)
C26H24N2O4

>  <MolWeight> (191)
428.47976

>  <Item Name> (191)
A 922500

>  <Catalog Number> (191)
S2674

>  <Synonyms> (191)
N/A

>  <Target> (191)
Diacylglycerol Acyltransferase 1

>  <Form> (191)
Free Base

>  <URL> (191)
http://www.selleckchem.com/products/a-922500.html

>  <CAS Number> (191)
959122-11-3

>  <ALogP> (191)
4.636

>  <HBA_Count> (191)
3

>  <HBD_Count> (191)
2

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6

>  <Name> (191)
A 922500.cdx

$$$$
Sildenafil citrate.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (192)
284

>  <Formula> (192)
C28H38N6O11S

>  <MolWeight> (192)
666.69992

>  <Item Name> (192)
Sildenafil citrate

>  <Catalog Number> (192)
S1431

>  <Synonyms> (192)
Viagra, Revatio

>  <Target> (192)
PDE

>  <Form> (192)
Citrate

>  <URL> (192)
http://www.selleckchem.com/products/Sildenafil-citrate.html

>  <CAS Number> (192)
171599-83-0

>  <ALogP> (192)
-2.107

>  <HBA_Count> (192)
9

>  <HBD_Count> (192)
1

>  <Num_RotatableBonds> (192)
12

>  <Name> (192)
Sildenafil citrate.cdx

$$$$

csChFnd80/12291617462D

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.6498   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (193)
285

>  <Formula> (193)
C18H27N3O6S

>  <MolWeight> (193)
413.48848

>  <Item Name> (193)
Sumatriptan succinate

>  <Catalog Number> (193)
S1432

>  <Synonyms> (193)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (193)
5-HT Receptor

>  <Form> (193)
Succinate

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

>  <CAS Number> (193)
103628-48-4

>  <ALogP> (193)
-1.958

>  <HBA_Count> (193)
4

>  <HBD_Count> (193)
2

>  <Num_RotatableBonds> (193)
9

$$$$
Tianeptine sodium salt.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (194)
286

>  <Formula> (194)
C21H24ClN2NaO4S

>  <MolWeight> (194)
458.93403

>  <Item Name> (194)
Tianeptine sodium

>  <Catalog Number> (194)
S1436

>  <Synonyms> (194)
Stablon, Coaxil, Tatinol

>  <Target> (194)
5-HT Receptor

>  <Form> (194)
Sodium Salt

>  <URL> (194)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

>  <CAS Number> (194)
30123-17-2

>  <ALogP> (194)
2.453

>  <HBA_Count> (194)
2

>  <HBD_Count> (194)
1

>  <Num_RotatableBonds> (194)
8

>  <Name> (194)
Tianeptine sodium salt.cdx

$$$$
Topiramate.cdx
csChFnd80/12291617462D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    1.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5240    3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    4.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    4.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    6.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    3.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (195)
287

>  <Formula> (195)
C12H21NO8S

>  <MolWeight> (195)
339.36204

>  <Item Name> (195)
Topiramate

>  <Catalog Number> (195)
S1438

>  <Synonyms> (195)
Topamax

>  <Target> (195)
Carbonic Anhydrase

>  <Form> (195)
Free Base

>  <URL> (195)
http://www.selleckchem.com/products/Topiramate.html

>  <CAS Number> (195)
97240-79-4

>  <ALogP> (195)
-1.932

>  <HBA_Count> (195)
6

>  <HBD_Count> (195)
1

>  <Num_RotatableBonds> (195)
3

>  <Name> (195)
Topiramate.cdx

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/12291617462D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4322    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (196)
289

>  <Formula> (196)
C17H28ClNO2

>  <MolWeight> (196)
313.86272

>  <Item Name> (196)
Venlafaxine

>  <Catalog Number> (196)
S1441

>  <Synonyms> (196)
Effexor, Efexor

>  <Target> (196)
5-HT Receptor

>  <Form> (196)
Hydrochloride

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

>  <CAS Number> (196)
99300-78-4

>  <ALogP> (196)
3.404

>  <HBA_Count> (196)
1

>  <HBD_Count> (196)
0

>  <Num_RotatableBonds> (196)
5

>  <Name> (196)
Venlafaxine hydrochloride.cdx

$$$$
Voriconazole.cdx
csChFnd80/12291617462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    8.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    9.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    8.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (197)
290

>  <Formula> (197)
C16H14F3N5O

>  <MolWeight> (197)
349.3104696

>  <Item Name> (197)
Voriconazole

>  <Catalog Number> (197)
S1442

>  <Synonyms> (197)
Vfend

>  <Target> (197)
P450

>  <Form> (197)
Free Base

>  <URL> (197)
http://www.selleckchem.com/products/Voriconazole.html

>  <CAS Number> (197)
137234-62-9

>  <ALogP> (197)
2.071

>  <HBA_Count> (197)
4

>  <HBD_Count> (197)
0

>  <Num_RotatableBonds> (197)
5

>  <Name> (197)
Voriconazole.cdx

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/12291617462D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (198)
294

>  <Formula> (198)
C31H31ClFN7O2

>  <MolWeight> (198)
588.0749432

>  <Item Name> (198)
Aurora A Inhibitor I

>  <Catalog Number> (198)
S1451

>  <Synonyms> (198)
N/A

>  <Target> (198)
Aurora Kinase

>  <Form> (198)
Free Base

>  <URL> (198)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

>  <CAS Number> (198)
1158838-45-9

>  <ALogP> (198)
5.621

>  <HBA_Count> (198)
4

>  <HBD_Count> (198)
3

>  <Num_RotatableBonds> (198)
9

>  <Name> (198)
Aurora A Inhibitor I.cdx

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/12291617462D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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295

>  <Formula> (199)
C30H33ClN4O2

>  <MolWeight> (199)
517.06162

>  <Item Name> (199)
Ispinesib (SB-715992)

>  <Catalog Number> (199)
S1452

>  <Synonyms> (199)
N/A

>  <Target> (199)
Kinesin

>  <Form> (199)
Free Base

>  <URL> (199)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

>  <CAS Number> (199)
336113-53-2

>  <ALogP> (199)
5.259

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3

>  <HBD_Count> (199)
1

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9

>  <Name> (199)
Ispinesib, SB-715992.cdx

$$$$
Tipifarnib.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (200)
296

>  <Formula> (200)
C27H22Cl2N4O

>  <MolWeight> (200)
489.39578

>  <Item Name> (200)
Tipifarnib (Zarnestra)

>  <Catalog Number> (200)
S1453

>  <Synonyms> (200)
R115777

>  <Target> (200)
Farnesyltransferase, Ras

>  <Form> (200)
Free Base

>  <URL> (200)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

>  <CAS Number> (200)
192185-72-1

>  <ALogP> (200)
4.808

>  <HBA_Count> (200)
2

>  <HBD_Count> (200)
1

>  <Num_RotatableBonds> (200)
4

>  <Name> (200)
Tipifarnib.cdx

$$$$
PHA-6806320.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (201)
297

>  <Formula> (201)
C28H35N7O2

>  <MolWeight> (201)
501.6232

>  <Item Name> (201)
PHA-680632

>  <Catalog Number> (201)
S1454

>  <Synonyms> (201)
N/A

>  <Target> (201)
Aurora Kinase

>  <Form> (201)
Free Base

>  <URL> (201)
http://www.selleckchem.com/products/PHA-680632.html

>  <CAS Number> (201)
398493-79-3

>  <ALogP> (201)
4.339

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3

>  <HBD_Count> (201)
3

>  <Num_RotatableBonds> (201)
6

>  <Name> (201)
PHA-6806320.cdx

$$$$
SB207499.cdx
csChFnd80/12291617462D

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ROCK

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HIF

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VEGFR, PDGFR , FGFR

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M  END
>  <Mol_ID> (212)
315

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C25H35NO4S

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445.6147

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VX-222

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S1480

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VCH222

>  <Target> (212)
HCV Protease

>  <Form> (212)
Free Base

>  <URL> (212)
http://www.selleckchem.com/products/VX-222.html

>  <CAS Number> (212)
1026785-55-6

>  <ALogP> (212)
6.021

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2

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1

>  <Num_RotatableBonds> (212)
6

>  <Name> (212)
VX-222.cdx

$$$$
LY-335979.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (213)
316

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C32H34Cl3F2N3O2

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636.9870664

>  <Item Name> (213)
LY335979 (Zosuquidar trihydrochloride)

>  <Catalog Number> (213)
S1481

>  <Synonyms> (213)
RS-33295-198

>  <Target> (213)
P-gp

>  <Form> (213)
Hydrochloride

>  <URL> (213)
http://www.selleckchem.com/products/LY335979.html

>  <CAS Number> (213)
167465-36-3

>  <ALogP> (213)
5.845

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2

>  <HBD_Count> (213)
1

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6

>  <Name> (213)
LY-335979.cdx

$$$$
BMS-790052.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (214)
317

>  <Formula> (214)
C40H50N8O6

>  <MolWeight> (214)
738.875

>  <Item Name> (214)
Daclatasvir (BMS-790052)

>  <Catalog Number> (214)
S1482

>  <Synonyms> (214)
N/A

>  <Target> (214)
HCV Protease

>  <Form> (214)
Free Base

>  <URL> (214)
http://www.selleckchem.com/products/BMS-790052.html

>  <CAS Number> (214)
1009119-64-5

>  <ALogP> (214)
5.048

>  <HBA_Count> (214)
8

>  <HBD_Count> (214)
4

>  <Num_RotatableBonds> (214)
13

>  <Name> (214)
BMS-790052.cdx

$$$$
MC-1568.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (219)
323

>  <Formula> (219)
C17H26ClN3O2S

>  <MolWeight> (219)
371.92524

>  <Item Name> (219)
Naratriptan HCl

>  <Catalog Number> (219)
S1488

>  <Synonyms> (219)
Amerge, Naramig

>  <Target> (219)
5-HT Receptor

>  <Form> (219)
Free Base

>  <URL> (219)
http://www.selleckchem.com/products/Naratriptan(Amerge).html

>  <CAS Number> (219)
143388-64-1

>  <ALogP> (219)
2.435

>  <HBA_Count> (219)
2

>  <HBD_Count> (219)
2

>  <Num_RotatableBonds> (219)
5

>  <Name> (219)
Naratriptan Hydrochloride.cdx

$$$$

csChFnd80/12291617462D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (220)
324

>  <Formula> (220)
C14H16ClN3O4S2

>  <MolWeight> (220)
389.87754

>  <Item Name> (220)
PIK-93

>  <Catalog Number> (220)
S1489

>  <Synonyms> (220)
N/A

>  <Target> (220)
PI3K, VEGFR

>  <Form> (220)
Free Base

>  <URL> (220)
http://www.selleckchem.com/products/PIK-93.html

>  <CAS Number> (220)
593960-11-3

>  <ALogP> (220)
1.076

>  <HBA_Count> (220)
4

>  <HBD_Count> (220)
3

>  <Num_RotatableBonds> (220)
6

$$$$
AP24534.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (221)
325

>  <Formula> (221)
C29H27F3N6O

>  <MolWeight> (221)
532.5594896

>  <Item Name> (221)
Ponatinib (AP24534)

>  <Catalog Number> (221)
S1490

>  <Synonyms> (221)
N/A

>  <Target> (221)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (221)
Free Base

>  <URL> (221)
http://www.selleckchem.com/products/AP24534.html

>  <CAS Number> (221)
943319-70-8

>  <ALogP> (221)
4.884

>  <HBA_Count> (221)
3

>  <HBD_Count> (221)
1

>  <Num_RotatableBonds> (221)
7

>  <Name> (221)
AP24534.cdx

$$$$
Fludarabine.cdx
csChFnd80/12291617462D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (222)
326

>  <Formula> (222)
C10H12FN5O4

>  <MolWeight> (222)
285.2317832

>  <Item Name> (222)
Fludarabine (Fludara)

>  <Catalog Number> (222)
S1491

>  <Synonyms> (222)
F-ara-A, NSC 118218

>  <Target> (222)
STAT, DNA/RNA Synthesis

>  <Form> (222)
Free Base

>  <URL> (222)
http://www.selleckchem.com/products/Fludarabine(Fludara).html

>  <CAS Number> (222)
21679-14-1

>  <ALogP> (222)
-1.312

>  <HBA_Count> (222)
4

>  <HBD_Count> (222)
4

>  <Num_RotatableBonds> (222)
2

>  <Name> (222)
Fludarabine.cdx

$$$$
LY2228820.cdx
csChFnd80/12291617462D

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S1494

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N/A

>  <Target> (223)
p38 MAPK

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Mesylate

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http://www.selleckchem.com/products/LY2228820.html

>  <CAS Number> (223)
862507-23-1

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5.117

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2

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5

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LY2228820.cdx

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/12291617462D

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>  <Mol_ID> (224)
329

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C23H31NO7

>  <MolWeight> (224)
433.49474

>  <Item Name> (224)
Mycophenolate mofetil (CellCept)

>  <Catalog Number> (224)
S1501

>  <Synonyms> (224)
CellCept, RS 61443, TM-MMF

>  <Target> (224)
Others

>  <Form> (224)
Free Base

>  <URL> (224)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

>  <CAS Number> (224)
128794-94-5

>  <ALogP> (224)
3.209

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6

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1

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10

>  <Name> (224)
CELLCEPT (mycophenolate mofetil).cdx

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/12291617462D

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330

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C10H14N4O4

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Dyphylline (Dilor)

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S1504

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Neothylline, Lufyllin, diprophylline

>  <Target> (225)
PDE

>  <Form> (225)
Free Base

>  <URL> (225)
http://www.selleckchem.com/products/Dyphylline(Dilor).html

>  <CAS Number> (225)
479-18-5

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-1.151

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3

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2

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3

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NEOTHYLLINE (dyphylline).cdx

$$$$
CIALIS (tadalafil).cdx
csChFnd80/12291617462D

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>  <Mol_ID> (226)
332

>  <Formula> (226)
C22H19N3O4

>  <MolWeight> (226)
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>  <Item Name> (226)
Tadalafil (Cialis)

>  <Catalog Number> (226)
S1512

>  <Synonyms> (226)
IC 351

>  <Target> (226)
PDE

>  <Form> (226)
Free Base

>  <URL> (226)
http://www.selleckchem.com/products/Tadalafil(Cialis).html

>  <CAS Number> (226)
171596-29-5

>  <ALogP> (226)
2.183

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CIALIS (tadalafil).cdx

$$$$
SB 939.cdx
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M  END
>  <Mol_ID> (239)
350

>  <Formula> (239)
C17H14O4

>  <MolWeight> (239)
282.29066

>  <Item Name> (239)
DMXAA (ASA404)

>  <Catalog Number> (239)
S1537

>  <Synonyms> (239)
AS-1404, 5,6-MeXAA, NSC-640488, Vadimezan

>  <Target> (239)
VDA

>  <Form> (239)
Free Base

>  <URL> (239)
http://www.selleckchem.com/products/DMXAA(ASA404).html

>  <CAS Number> (239)
117570-53-3

>  <ALogP> (239)
3.601

>  <HBA_Count> (239)
3

>  <HBD_Count> (239)
0

>  <Num_RotatableBonds> (239)
2

>  <Name> (239)
DMXAA.cdx

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/12291617462D

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 18  1  1  1  0  0  0
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M  END
>  <Mol_ID> (240)
352

>  <Formula> (240)
C21H25ClO6

>  <MolWeight> (240)
408.8726

>  <Item Name> (240)
Dapagliflozin

>  <Catalog Number> (240)
S1548

>  <Synonyms> (240)
BMS-512148

>  <Target> (240)
SGLT

>  <Form> (240)
Free Base

>  <URL> (240)
http://www.selleckchem.com/products/Dapagliflozin.html

>  <CAS Number> (240)
461432-26-8

>  <ALogP> (240)
2.409

>  <HBA_Count> (240)
2

>  <HBD_Count> (240)
4

>  <Num_RotatableBonds> (240)
6

>  <Name> (240)
Dapagliflozin (BMS-512148).cdx

$$$$
Pimobendan.cdx
csChFnd80/12291617462D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (241)
353

>  <Formula> (241)
C19H18N4O2

>  <MolWeight> (241)
334.37182

>  <Item Name> (241)
Pimobendan (Vetmedin)

>  <Catalog Number> (241)
S1550

>  <Synonyms> (241)
Acardi, pimobendane

>  <Target> (241)
PDE

>  <Form> (241)
Free Base

>  <URL> (241)
http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

>  <CAS Number> (241)
74150-27-9

>  <ALogP> (241)
2.936

>  <HBA_Count> (241)
4

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2

>  <Num_RotatableBonds> (241)
3

>  <Name> (241)
Pimobendan.cdx

$$$$
Clarithromycin.cdx
csChFnd80/12291617462D

 52 54  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (242)
356

>  <Formula> (242)
C38H69NO13

>  <MolWeight> (242)
747.95336

>  <Item Name> (242)
Clarithromycin (Biaxin, Klacid)

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S2555

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81103-11-9

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Clarithromycin.cdx

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mTOR

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Sirtuin

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Akt, PDK-1

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ATM

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KU-60019.cdx

$$$$
BS-181.cdx
csChFnd80/12291617462D

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S1572

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CDK

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>  <URL> (253)
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1397219-81-6

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BS-181.cdx

$$$$
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ROCK

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Fasudil HCl.cdx

$$$$
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371

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C31H37N5O3

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BIRB 796 (Doramapimod)

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N/A

>  <Target> (255)
p38 MAPK

>  <Form> (255)
Free Base

>  <URL> (255)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

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285983-48-4

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BIRB 796 (Doramapimod).cdx

$$$$
RO4929097.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (256)
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>  <Item Name> (256)
RO4929097

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>  <Synonyms> (256)
RO-4929097

>  <Target> (256)
Y-Secretase

>  <Form> (256)
Free Base

>  <URL> (256)
http://www.selleckchem.com/products/RO4929097.html

>  <CAS Number> (256)
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>  <ALogP> (256)
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>  <Name> (256)
RO4929097.cdx

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/12291617462D

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373

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C26H21N3O2S

>  <MolWeight> (257)
439.52884

>  <Item Name> (257)
Tie2 kinase inhibitor

>  <Catalog Number> (257)
S1577

>  <Synonyms> (257)
N/A

>  <Target> (257)
Tie-2

>  <Form> (257)
Free Base

>  <URL> (257)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

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948557-43-5

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>  <Name> (257)
Tie 2k inase inhibitor.cdx

$$$$
Altrenogest.cdx
csChFnd80/12291617462D

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375

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S3167

>  <Synonyms> (258)
N/A

>  <Target> (258)
Estrogen/progestogen Receptor

>  <Form> (258)
Free Base

>  <URL> (258)
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850-52-2

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>  <Name> (258)
Altrenogest.cdx

$$$$
Apixaban.cdx
csChFnd80/12291617462D

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 28 33  2  0  0  0  0
 18 34  2  0  0  0  0
M  END
>  <Mol_ID> (259)
376

>  <Formula> (259)
C25H25N5O4

>  <MolWeight> (259)
459.4971

>  <Item Name> (259)
Apixaban

>  <Catalog Number> (259)
S1593

>  <Synonyms> (259)
N/A

>  <Target> (259)
Factor Xa

>  <Form> (259)
Free Base

>  <URL> (259)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

>  <CAS Number> (259)
503612-47-3

>  <ALogP> (259)
2.865

>  <HBA_Count> (259)
5

>  <HBD_Count> (259)
1

>  <Num_RotatableBonds> (259)
5

>  <Name> (259)
Apixaban.cdx

$$$$
Semagacestat.cdx
csChFnd80/12291617462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
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M  END
>  <Mol_ID> (260)
377

>  <Formula> (260)
C19H27N3O4

>  <MolWeight> (260)
361.43538

>  <Item Name> (260)
Semagacestat (LY450139)

>  <Catalog Number> (260)
S1594

>  <Synonyms> (260)
LY-450139, LY450139

>  <Target> (260)
Gamma-secretase

>  <Form> (260)
Free Base

>  <URL> (260)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

>  <CAS Number> (260)
425386-60-3

>  <ALogP> (260)
0.632

>  <HBA_Count> (260)
3

>  <HBD_Count> (260)
3

>  <Num_RotatableBonds> (260)
5

>  <Name> (260)
Semagacestat.cdx

$$$$

csChFnd80/12291617462D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (261)
379

>  <Formula> (261)
C27H30Cl2F2N6O

>  <MolWeight> (261)
563.4695064

>  <Item Name> (261)
NVP-BSK805 2HCl

>  <Catalog Number> (261)
S2686

>  <Synonyms> (261)
N/A

>  <Target> (261)
JAK

>  <Form> (261)
HCl

>  <URL> (261)
http://www.selleckchem.com/products/nvp-bsk805.html

>  <CAS Number> (261)
1092499-93-8 (free base)

>  <ALogP> (261)
3.92

>  <HBA_Count> (261)
4

>  <HBD_Count> (261)
1

>  <Num_RotatableBonds> (261)
5

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/12291617462D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  8  1  0  0  0  0
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M  END
>  <Mol_ID> (262)
384

>  <Formula> (262)
C9H13BrN2O2

>  <MolWeight> (262)
261.11572

>  <Item Name> (262)
Pyridostigmine Bromide (Mestinon)

>  <Catalog Number> (262)
S1608

>  <Synonyms> (262)
Mestinon, Regonol

>  <Target> (262)
Others

>  <Form> (262)
Bromide

>  <URL> (262)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

>  <CAS Number> (262)
101-26-8

>  <ALogP> (262)
-1.014

>  <HBA_Count> (262)
2

>  <HBD_Count> (262)
0

>  <Num_RotatableBonds> (262)
2

>  <Name> (262)
MESTINON (pyridostigmine bromide).cdx

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/12291617462D

 15 16  0  0  0  0  0  0  0  0999 V2000
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234.1983096

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Riluzole (Rilutek)

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S1614

>  <Synonyms> (263)
PK-26124, RP-54274, Rilutek

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Sodium Channel

>  <Form> (263)
Free Base

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http://www.selleckchem.com/products/Riluzole(Rilutek).html

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1744-22-5

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3.828

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RILUZOLE (riluzole).cdx

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/12291617462D

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389

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C23H27FN4O2

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410.4844832

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Risperidone (Risperdal)

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S1615

>  <Synonyms> (264)
R 64 766, Risperdal

>  <Target> (264)
5-HT Receptor

>  <Form> (264)
Free Base

>  <URL> (264)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

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106266-06-2

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3.317

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RISPERIDONE (risperidone).cdx

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/12291617462D

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394

>  <Formula> (265)
C5H9NO3S

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Acetylcysteine

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S1623

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N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

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AChR

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Free Base

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616-91-1

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ACETADOTE (acetylcysteine).cdx

$$$$
Naproxen sodium.cdx
csChFnd80/12291617462D

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396

>  <Formula> (266)
C14H13NaO3

>  <MolWeight> (266)
252.24099

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Naproxen Sodium

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S1626

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Anaprox, Naprelan

>  <Target> (266)
COX

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Sodium

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26159-34-2

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Naproxen sodium.cdx

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/12291617462D

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Aloprim

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Others

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Free Base

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315-30-0

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$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/12291617462D

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403

>  <Formula> (268)
C13H18O2

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206.28082

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Ibuprofen (Advil)

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S1638

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Brufen, Nurofen, Motrin

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COX

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Free Base

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http://www.selleckchem.com/products/Ibuprofen(Advil).html

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15687-27-1

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3.607

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408

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Orudis, Oruvail

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COX

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Free Base

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$$$$
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412

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C32H34O10

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S2812

>  <Synonyms> (270)
N/A

>  <Target> (270)
Bcl-2

>  <Form> (270)
Free Base

>  <URL> (270)
http://www.selleckchem.com/products/at101.html

>  <CAS Number> (270)
866541-93-7

>  <ALogP> (270)
6.388

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3

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6

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5

>  <Name> (270)
AT101.cdx

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/12291617462D

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413

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C16H21N3O2

>  <MolWeight> (271)
287.35684

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S1649

>  <Synonyms> (271)
Zomig, Zomigon, AscoTopand, Zomigoro

>  <Target> (271)
Others

>  <Form> (271)
Free Base

>  <URL> (271)
http://www.selleckchem.com/products/Zolmitriptan(Zomig).html

>  <CAS Number> (271)
139264-17-8

>  <ALogP> (271)
2.457

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2

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2

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ZOMIG (zolmitriptan).cdx

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/12291617462D

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C19H21N3O5

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Isradipine (Dynacirc)

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DynaCirc, Prescal, PN-200-110, Clivoten, Esradin

>  <Target> (272)
Others

>  <Form> (272)
Free Base

>  <URL> (272)
http://www.selleckchem.com/products/Isradipine(Dynacirc).html

>  <CAS Number> (272)
75695-93-1

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2.168

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DYNACIRC (isradipine).cdx

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/12291617462D

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C18H22O2

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>  <Item Name> (273)
Estrone

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Oestrone

>  <Target> (273)
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Free Base

>  <URL> (273)
http://www.selleckchem.com/products/Estrone.html

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53-16-7

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3.938

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>  <Name> (273)
ESTROGENIC SUBSTANCE (estrone).cdx

$$$$
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 10  5  1  0  0  0  0
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 17 22  1  1  0  0  0
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M  END
>  <Mol_ID> (274)
425

>  <Formula> (274)
C21H32O2

>  <MolWeight> (274)
316.47758

>  <Item Name> (274)
Pregnenolone

>  <Catalog Number> (274)
S1914

>  <Synonyms> (274)
N/A

>  <Target> (274)
Estrogen/progestogen Receptor

>  <Form> (274)
Free Base

>  <URL> (274)
http://www.selleckchem.com/products/pregnenolone.html

>  <CAS Number> (274)
145-13-1

>  <ALogP> (274)
3.624

>  <HBA_Count> (274)
1

>  <HBD_Count> (274)
1

>  <Num_RotatableBonds> (274)
1

>  <Name> (274)
Pregnenolone.cdx

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/12291617462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (275)
437

>  <Formula> (275)
C9H11F2N3O4

>  <MolWeight> (275)
263.1981464

>  <Item Name> (275)
Gemcitabine (Gemzar)

>  <Catalog Number> (275)
S1714

>  <Synonyms> (275)
Gemzar

>  <Target> (275)
Others

>  <Form> (275)
Free Base

>  <URL> (275)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

>  <CAS Number> (275)
95058-81-4

>  <ALogP> (275)
-1.394

>  <HBA_Count> (275)
3

>  <HBD_Count> (275)
3

>  <Num_RotatableBonds> (275)
2

>  <Name> (275)
GEMCITABINE (gemcitabine).cdx

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/12291617462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (276)
438

>  <Formula> (276)
C15H12N2O

>  <MolWeight> (276)
236.26858

>  <Item Name> (276)
Carbamazepine (Carbatrol)

>  <Catalog Number> (276)
S1693

>  <Synonyms> (276)
Equetro, Tegretol, Biston

>  <Target> (276)
Others

>  <Form> (276)
Free Base

>  <URL> (276)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

>  <CAS Number> (276)
298-46-4

>  <ALogP> (276)
2.679

>  <HBA_Count> (276)
1

>  <HBD_Count> (276)
1

>  <Num_RotatableBonds> (276)
0

>  <Name> (276)
CARBAMAZEPINE (carbamazepine).cdx

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/12291617462D

 17 19  0  0  0  0  0  0  0  0999 V2000
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    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (277)
441

>  <Formula> (277)
C10H12N4O3

>  <MolWeight> (277)
236.22728

>  <Item Name> (277)
Didanosine (Videx)

>  <Catalog Number> (277)
S1702

>  <Synonyms> (277)
Videx EC

>  <Target> (277)
NULL

>  <Form> (277)
Free Base

>  <URL> (277)
http://www.selleckchem.com/products/Didanosine(Videx).html

>  <CAS Number> (277)
69655-05-6

>  <ALogP> (277)
-0.844

>  <HBA_Count> (277)
4

>  <HBD_Count> (277)
2

>  <Num_RotatableBonds> (277)
2

>  <Name> (277)
DIDANOSINE (didanosine).cdx

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/12291617462D

 21 18  0  0  0  0  0  0  0  0999 V2000
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    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (278)
442

>  <Formula> (278)
C16H31NaO4

>  <MolWeight> (278)
310.40471

>  <Item Name> (278)
Divalproex sodium

>  <Catalog Number> (278)
S1703

>  <Synonyms> (278)
Depakote, Epival

>  <Target> (278)
Others

>  <Form> (278)
Sodium

>  <URL> (278)
http://www.selleckchem.com/products/Divalproex-sodium.html

>  <CAS Number> (278)
76584-70-8

>  <ALogP> (278)
4.025

>  <HBA_Count> (278)
1

>  <HBD_Count> (278)
0

>  <Num_RotatableBonds> (278)
10

>  <Name> (278)
DIVALPROEX (divalproex sodium).cdx

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/12291617462D

 15 16  0  0  0  0  0  0  0  0999 V2000
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    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (279)
444

>  <Formula> (279)
C8H11N3O3S

>  <MolWeight> (279)
229.25624

>  <Item Name> (279)
Lamivudine (Epivir)

>  <Catalog Number> (279)
S1706

>  <Synonyms> (279)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV

>  <Target> (279)
Others

>  <Form> (279)
Free Base

>  <URL> (279)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

>  <CAS Number> (279)
134678-17-4

>  <ALogP> (279)
-0.59

>  <HBA_Count> (279)
3

>  <HBD_Count> (279)
2

>  <Num_RotatableBonds> (279)
2

>  <Name> (279)
EPIVIR (lamivudine).cdx

$$$$
DCC-2036.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (280)
448

>  <Formula> (280)
C30H28FN7O3

>  <MolWeight> (280)
553.5868232

>  <Item Name> (280)
DCC-2036 (Rebastinib)

>  <Catalog Number> (280)
S2634

>  <Synonyms> (280)
N/A

>  <Target> (280)
Bcr-Abl

>  <Form> (280)
Free Base

>  <URL> (280)
http://www.selleckchem.com/products/dcc-2036.html

>  <CAS Number> (280)
1020172-07-9

>  <ALogP> (280)
5.14

>  <HBA_Count> (280)
6

>  <HBD_Count> (280)
3

>  <Num_RotatableBonds> (280)
7

>  <Name> (280)
DCC-2036.cdx

$$$$
FELDENE (piroxicam).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (281)
449

>  <Formula> (281)
C15H13N3O4S

>  <MolWeight> (281)
331.34642

>  <Item Name> (281)
Piroxicam (Feldene)

>  <Catalog Number> (281)
S1713

>  <Synonyms> (281)
Roxam

>  <Target> (281)
COX

>  <Form> (281)
Free Base

>  <URL> (281)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

>  <CAS Number> (281)
36322-90-4

>  <ALogP> (281)
0.501

>  <HBA_Count> (281)
4

>  <HBD_Count> (281)
2

>  <Num_RotatableBonds> (281)
2

>  <Name> (281)
FELDENE (piroxicam).cdx

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/12291617462D

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>  <Mol_ID> (282)
452

>  <Formula> (282)
C20H32N5O8P

>  <MolWeight> (282)
501.470541

>  <Item Name> (282)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Catalog Number> (282)
S1718

>  <Synonyms> (282)
Bis-POM PMEA, Preveon, Hepsera

>  <Target> (282)
Others

>  <Form> (282)
Free Base

>  <URL> (282)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

>  <CAS Number> (282)
142340-99-6

>  <ALogP> (282)
1.666

>  <HBA_Count> (282)
10

>  <HBD_Count> (282)
1

>  <Num_RotatableBonds> (282)
15

>  <Name> (282)
HEPSERA (adefovir dipivoxil).cdx

$$$$
HIVID (zalcitabine).cdx
csChFnd80/12291617462D

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>  <Mol_ID> (283)
453

>  <Formula> (283)
C9H13N3O3

>  <MolWeight> (283)
211.21782

>  <Item Name> (283)
Zalcitabine

>  <Catalog Number> (283)
S1719

>  <Synonyms> (283)
Hivid, Dideoxycytidine

>  <Target> (283)
Others

>  <Form> (283)
Free Base

>  <URL> (283)
http://www.selleckchem.com/products/Zalcitabine.html

>  <CAS Number> (283)
7481-89-2

>  <ALogP> (283)
-0.991

>  <HBA_Count> (283)
3

>  <HBD_Count> (283)
2

>  <Num_RotatableBonds> (283)
2

>  <Name> (283)
HIVID (zalcitabine).cdx

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (284)
466

>  <Formula> (284)
C15H14N4O

>  <MolWeight> (284)
266.29786

>  <Item Name> (284)
Nevirapine (Viramune)

>  <Catalog Number> (284)
S1742

>  <Synonyms> (284)
Viramune, BI-RG 587

>  <Target> (284)
Others

>  <Form> (284)
Free Base

>  <URL> (284)
http://www.selleckchem.com/products/Nevirapine(Viramune).html

>  <CAS Number> (284)
129618-40-2

>  <ALogP> (284)
2.293

>  <HBA_Count> (284)
3

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1

>  <Name> (284)
NEVIRAPINE (nevirapine).cdx

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (285)
467

>  <Formula> (285)
C21H26N2O7

>  <MolWeight> (285)
418.44034

>  <Item Name> (285)
Nimodipine (Nimotop)

>  <Catalog Number> (285)
S1747

>  <Synonyms> (285)
Nimotop

>  <Target> (285)
Others

>  <Form> (285)
Free Base

>  <URL> (285)
http://www.selleckchem.com/products/Nimodipine(Nimotop).html

>  <CAS Number> (285)
66085-59-4

>  <ALogP> (285)
2.361

>  <HBA_Count> (285)
5

>  <HBD_Count> (285)
1

>  <Num_RotatableBonds> (285)
10

>  <Name> (285)
NIMOTOP (nimodipine).cdx

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (286)
471

>  <Formula> (286)
C46H54N6O8S2

>  <MolWeight> (286)
883.08636

>  <Item Name> (286)
Quetiapine fumarate (Seroquel)

>  <Catalog Number> (286)
S1763

>  <Synonyms> (286)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR

>  <Target> (286)
Dopamine Receptor

>  <Form> (286)
Fumarate

>  <URL> (286)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

>  <CAS Number> (286)
111974-72-2

>  <ALogP> (286)
-0.718

>  <HBA_Count> (286)
6

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2

>  <Num_RotatableBonds> (286)
14

>  <Name> (286)
QUETIAPINE FUMARATE (quetiapine fumarate).cdx

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/12291617462D

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    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (287)
476

>  <Formula> (287)
C18H18ClNS

>  <MolWeight> (287)
315.86022

>  <Item Name> (287)
Chlorprothixene

>  <Catalog Number> (287)
S1771

>  <Synonyms> (287)
Cloxan, Taractan, Truxal

>  <Target> (287)
Others

>  <Form> (287)
Free Base

>  <URL> (287)
http://www.selleckchem.com/products/Chlorprothixene.html

>  <CAS Number> (287)
113-59-7

>  <ALogP> (287)
5.123

>  <HBA_Count> (287)
0

>  <HBD_Count> (287)
0

>  <Num_RotatableBonds> (287)
3

>  <Name> (287)
TARACTAN (chlorprothixene).cdx

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/12291617462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (288)
480

>  <Formula> (288)
C8H12N4O5

>  <MolWeight> (288)
244.20468

>  <Item Name> (288)
Azacitidine (Vidaza)

>  <Catalog Number> (288)
S1782

>  <Synonyms> (288)
5-azacytidine, Mylosar, Ladakamycin

>  <Target> (288)
DNA/RNA Synthesis

>  <Form> (288)
Free Base

>  <URL> (288)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

>  <CAS Number> (288)
320-67-2

>  <ALogP> (288)
-2.505

>  <HBA_Count> (288)
4

>  <HBD_Count> (288)
4

>  <Num_RotatableBonds> (288)
2

>  <Name> (288)
VIDAZA (azacitidine).cdx

$$$$
ALTACE (ramipril).cdx
csChFnd80/12291617462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (289)
485

>  <Formula> (289)
C23H32N2O5

>  <MolWeight> (289)
416.51058

>  <Item Name> (289)
Ramipril (Altace)

>  <Catalog Number> (289)
S1793

>  <Synonyms> (289)
Tritace

>  <Target> (289)
RAAS

>  <Form> (289)
Free Base

>  <URL> (289)
http://www.selleckchem.com/products/Ramipril(Altace).html

>  <CAS Number> (289)
87333-19-5

>  <ALogP> (289)
0.308

>  <HBA_Count> (289)
4

>  <HBD_Count> (289)
1

>  <Num_RotatableBonds> (289)
10

>  <Name> (289)
ALTACE (ramipril).cdx

$$$$
Azatadine dimaleate.cdx
csChFnd80/12291617462D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.0965    7.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    8.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    8.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    4.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 21  1  0  0  0  0
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 32 33  2  3  0  0  0
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 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  CFW  26 B_NG_STER 3
M  CFW  33 B_NG_STER 3
M  END
>  <Mol_ID> (290)
493

>  <Formula> (290)
C28H30N2O8

>  <MolWeight> (290)
522.5464

>  <Item Name> (290)
Azatadine maleate

>  <Catalog Number> (290)
S3186

>  <Synonyms> (290)
N/A

>  <Target> (290)
Histamine Receptor

>  <Form> (290)
Maleate

>  <URL> (290)
http://www.selleckchem.com/products/azatadine-dimaleate.html

>  <CAS Number> (290)
3978-86-7

>  <ALogP> (290)
1.128

>  <HBA_Count> (290)
5

>  <HBD_Count> (290)
0

>  <Num_RotatableBonds> (290)
4

>  <Name> (290)
Azatadine dimaleate.cdx

$$$$
Baricitinib.cdx
csChFnd80/12291617462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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494

>  <Formula> (291)
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>  <Item Name> (291)
Baricitinib (LY3009104)

>  <Catalog Number> (291)
S2851

>  <Synonyms> (291)
INCB 28050

>  <Target> (291)
JAK

>  <Form> (291)
Free Base

>  <URL> (291)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

>  <CAS Number> (291)
1187594-09-7

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Baricitinib.cdx

$$$$
Amlodipine besylate.cdx
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>  <Mol_ID> (292)
496

>  <Formula> (292)
C26H31ClN2O8S

>  <MolWeight> (292)
567.05094

>  <Item Name> (292)
Amlodipine besylate (Norvasc)

>  <Catalog Number> (292)
S1813

>  <Synonyms> (292)
Istin

>  <Target> (292)
Others

>  <Form> (292)
Besylate

>  <URL> (292)
selleckchem.com/products/Amlodipine-besylate(Norvasc).html

>  <CAS Number> (292)
111470-99-6

>  <ALogP> (292)
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>  <Name> (292)
Amlodipine besylate.cdx

$$$$
cimetidine.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (293)
500

>  <Formula> (293)
C10H16N6S

>  <MolWeight> (293)
252.33924

>  <Item Name> (293)
Cimetidine (Tagamet)

>  <Catalog Number> (293)
S1845

>  <Synonyms> (293)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil

>  <Target> (293)
NULL

>  <Form> (293)
Free Base

>  <URL> (293)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

>  <CAS Number> (293)
51481-61-9

>  <ALogP> (293)
0.007

>  <HBA_Count> (293)
2

>  <HBD_Count> (293)
3

>  <Num_RotatableBonds> (293)
7

>  <Name> (293)
cimetidine.cdx

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/12291617462D

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>  <Mol_ID> (294)
506

>  <Formula> (294)
C24H32N2O9

>  <MolWeight> (294)
492.51888

>  <Item Name> (294)
Enalapril maleate (Vasotec)

>  <Catalog Number> (294)
S1941

>  <Synonyms> (294)
Glioten, Renitec

>  <Target> (294)
Opioid Receptor

>  <Form> (294)
Maleate

>  <URL> (294)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

>  <CAS Number> (294)
76095-16-4

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-0.502

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>  <Name> (294)
LEXXEL (enalapril maleate).cdx

$$$$
Nefiracetam.cdx
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>  <Mol_ID> (295)
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>  <Formula> (295)
C14H18N2O2

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>  <Item Name> (295)
Nefiracetam (Translon)

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DM 9384, Translon, DZL-221

>  <Target> (295)
GABA Receptor

>  <Form> (295)
Free Base

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http://www.selleckchem.com/products/Nefiracetam(Translon).html

>  <CAS Number> (295)
77191-36-7

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Nefiracetam.cdx

$$$$
Nicorandil.cdx
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   10.9035    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (296)
512

>  <Formula> (296)
C8H9N3O4

>  <MolWeight> (296)
211.17476

>  <Item Name> (296)
Nicorandil (Ikorel)

>  <Catalog Number> (296)
S1971

>  <Synonyms> (296)
Ikorel, Dancor, Nikoran, Aprior, Nitorubin, Sigmart

>  <Target> (296)
Others

>  <Form> (296)
Free Base

>  <URL> (296)
http://www.selleckchem.com/products/Nicorandil(Ikorel).html

>  <CAS Number> (296)
65141-46-0

>  <ALogP> (296)
1.758

>  <HBA_Count> (296)
3

>  <HBD_Count> (296)
1

>  <Num_RotatableBonds> (296)
5

>  <Name> (296)
Nicorandil.cdx

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/12291617462D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (297)
514

>  <Formula> (297)
C18H24BrNO4

>  <MolWeight> (297)
398.29146

>  <Item Name> (297)
Methscopolamine (Pamine)

>  <Catalog Number> (297)
S1978

>  <Synonyms> (297)
N/A

>  <Target> (297)
AChR

>  <Form> (297)
Bromide

>  <URL> (297)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

>  <CAS Number> (297)
155-41-9

>  <ALogP> (297)
-2.949

>  <HBA_Count> (297)
3

>  <HBD_Count> (297)
1

>  <Num_RotatableBonds> (297)
5

>  <Name> (297)
PAMINE (methscopolamine bromide).cdx

$$$$
untitled.cdx
csChFnd80/12291617462D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (298)
516

>  <Formula> (298)
C23H23ClFNO5

>  <MolWeight> (298)
447.8838232

>  <Item Name> (298)
Elvitegravir (GS-9137)

>  <Catalog Number> (298)
S2001

>  <Synonyms> (298)
N/A

>  <Target> (298)
Integrase

>  <Form> (298)
Free Base

>  <URL> (298)
http://www.selleckchem.com/products/Elvitegravir.html

>  <CAS Number> (298)
697761-98-1

>  <ALogP> (298)
4.665

>  <HBA_Count> (298)
3

>  <HBD_Count> (298)
1

>  <Num_RotatableBonds> (298)
7

>  <Name> (298)
untitled.cdx

$$$$
Raltegravir.cdx
csChFnd80/12291617462D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (299)
518

>  <Formula> (299)
C20H21FN6O5

>  <MolWeight> (299)
444.4163432

>  <Item Name> (299)
Raltegravir (MK-0518)

>  <Catalog Number> (299)
S2005

>  <Synonyms> (299)
Isentress

>  <Target> (299)
Integrase

>  <Form> (299)
Free Base

>  <URL> (299)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

>  <CAS Number> (299)
518048-05-0

>  <ALogP> (299)
-0.291

>  <HBA_Count> (299)
7

>  <HBD_Count> (299)
3

>  <Num_RotatableBonds> (299)
6

>  <Name> (299)
Raltegravir.cdx

$$$$
pyrimethamine.cdx
csChFnd80/12291617462D

 17 18  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (300)
519

>  <Formula> (300)
C12H13ClN4

>  <MolWeight> (300)
248.71142

>  <Item Name> (300)
Pyrimethamine

>  <Catalog Number> (300)
S2006

>  <Synonyms> (300)
Daraprim

>  <Target> (300)
NULL

>  <Form> (300)
Free Base

>  <URL> (300)
http://www.selleckchem.com/products/Pyrimethamine.html

>  <CAS Number> (300)
58-14-0

>  <ALogP> (300)
2.75

>  <HBA_Count> (300)
2

>  <HBD_Count> (300)
2

>  <Num_RotatableBonds> (300)
2

>  <Name> (300)
pyrimethamine.cdx

$$$$
Synephrine.cdx
csChFnd80/12291617462D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (301)
526

>  <Formula> (301)
C9H13NO2

>  <MolWeight> (301)
167.20502

>  <Item Name> (301)
Synephrine (Oxedrine)

>  <Catalog Number> (301)
S2362

>  <Synonyms> (301)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine

>  <Target> (301)
Androgen Receptor

>  <Form> (301)
Free Base

>  <URL> (301)
http://www.selleckchem.com/products/Synephrine(Oxedrine).html

>  <CAS Number> (301)
94-07-5

>  <ALogP> (301)
0.615

>  <HBA_Count> (301)
0

>  <HBD_Count> (301)
3

>  <Num_RotatableBonds> (301)
3

>  <Name> (301)
Synephrine.cdx

$$$$
Indirubin.cdx
csChFnd80/12291617462D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  9  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (302)
545

>  <Formula> (302)
C16H10N2O2

>  <MolWeight> (302)
262.2628

>  <Item Name> (302)
Indirubin

>  <Catalog Number> (302)
S2386

>  <Synonyms> (302)
N/A

>  <Target> (302)
GSK-3

>  <Form> (302)
Free Base

>  <URL> (302)
http://www.selleckchem.com/products/Indirubin.html

>  <CAS Number> (302)
479-41-4

>  <ALogP> (302)
1.876

>  <HBA_Count> (302)
2

>  <HBD_Count> (302)
2

>  <Num_RotatableBonds> (302)
0

>  <Name> (302)
Indirubin.cdx

$$$$
Quercetin.cdx
csChFnd80/12291617462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (303)
549

>  <Formula> (303)
C15H10O7

>  <MolWeight> (303)
302.2357

>  <Item Name> (303)
Quercetin (Sophoretin)

>  <Catalog Number> (303)
S2391

>  <Synonyms> (303)
Meletin, Quercetine

>  <Target> (303)
PI3K, PKC, Src, Sirtuin

>  <Form> (303)
Free Base

>  <URL> (303)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

>  <CAS Number> (303)
117-39-5

>  <ALogP> (303)
1.63

>  <HBA_Count> (303)
2

>  <HBD_Count> (303)
5

>  <Num_RotatableBonds> (303)
1

>  <Name> (303)
Quercetin.cdx

$$$$
Naringenin.cdx
csChFnd80/12291617462D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (304)
552

>  <Formula> (304)
C15H12O5

>  <MolWeight> (304)
272.25278

>  <Item Name> (304)
Naringenin

>  <Catalog Number> (304)
S2394

>  <Synonyms> (304)
N/A

>  <Target> (304)
P450

>  <Form> (304)
Free Base

>  <URL> (304)
http://www.selleckchem.com/products/Naringenin.html

>  <CAS Number> (304)
480-41-1

>  <ALogP> (304)
2.373

>  <HBA_Count> (304)
2

>  <HBD_Count> (304)
3

>  <Num_RotatableBonds> (304)
1

>  <Name> (304)
Naringenin.cdx

$$$$
S-(+)-Rolipram.cdx
csChFnd80/12291617462D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (305)
562

>  <Formula> (305)
C16H21NO3

>  <MolWeight> (305)
275.34284

>  <Item Name> (305)
S-(+)-Rolipram

>  <Catalog Number> (305)
S2127

>  <Synonyms> (305)
N/A

>  <Target> (305)
PDE

>  <Form> (305)
Free Base

>  <URL> (305)
http://www.selleckchem.com/products/sRolipram.html

>  <CAS Number> (305)
85416-73-5

>  <ALogP> (305)
2.349

>  <HBA_Count> (305)
3

>  <HBD_Count> (305)
1

>  <Num_RotatableBonds> (305)
4

>  <Name> (305)
S-(+)-Rolipram.cdx

$$$$
Roflumilast.cdx
csChFnd80/12291617462D

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PDE

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E7080 (Lenvatinib)

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VEGFR

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AZD8330

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AZD8330.cdx

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Estrogen/progestogen Receptor

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$$$$
BRL54443.cdx
csChFnd80/12291617462D

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5-HT Receptor

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Free Base

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57477-39-1

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BRL54443.cdx

$$$$
GSK 1292263.cdx
csChFnd80/12291617462D

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GPR

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GSK 1292263.cdx

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/12291617462D

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5-HT Receptor

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HCl

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Amitriptyline hydrochloride.cdx

$$$$
KW2449.cdx
csChFnd80/12291617462D

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Flt, Bcr-Abl, Aurora Kinase

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1000669-72-6

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>  <Name> (314)
KW2449.cdx

$$$$
raf265.cdx
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M  END
>  <Mol_ID> (319)
587

>  <Formula> (319)
C14H19BCl2N2O4

>  <MolWeight> (319)
361.02866

>  <Item Name> (319)
Ixazomib (MLN2238)

>  <Catalog Number> (319)
S2180

>  <Synonyms> (319)
N/A

>  <Target> (319)
Proteasome

>  <Form> (319)
Free Base

>  <URL> (319)
http://www.selleckchem.com/products/MLN-2238.html

>  <CAS Number> (319)
1072833-77-2

>  <ALogP> (319)
3.344

>  <HBA_Count> (319)
2

>  <HBD_Count> (319)
2

>  <Num_RotatableBonds> (319)
7

>  <Name> (319)
MLN2238.cdx

$$$$
Oxybutynin chloride.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (320)
590

>  <Formula> (320)
C22H32ClNO3

>  <MolWeight> (320)
393.94738

>  <Item Name> (320)
Oxybutynin chloride

>  <Catalog Number> (320)
S3117

>  <Synonyms> (320)
N/A

>  <Target> (320)
AChR

>  <Form> (320)
Chloride

>  <URL> (320)
http://www.selleckchem.com/products/oxybutynin-chloride.html

>  <CAS Number> (320)
1508-65-2

>  <ALogP> (320)
5.028

>  <HBA_Count> (320)
2

>  <HBD_Count> (320)
0

>  <Num_RotatableBonds> (320)
10

>  <Name> (320)
Oxybutynin chloride.cdx

$$$$
MLN9708.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (321)
591

>  <Formula> (321)
C20H23BCl2N2O9

>  <MolWeight> (321)
517.12162

>  <Item Name> (321)
MLN9708

>  <Catalog Number> (321)
S2181

>  <Synonyms> (321)
N/A

>  <Target> (321)
Proteasome

>  <Form> (321)
Free Base

>  <URL> (321)
http://www.selleckchem.com/products/MLN9708.html

>  <CAS Number> (321)
1201902-80-8

>  <ALogP> (321)
3.497

>  <HBA_Count> (321)
7

>  <HBD_Count> (321)
2

>  <Num_RotatableBonds> (321)
10

>  <Name> (321)
MLN9708.cdx

$$$$
Avasimibe.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (322)
594

>  <Formula> (322)
C29H43NO4S

>  <MolWeight> (322)
501.72102

>  <Item Name> (322)
Avasimibe (CI-1011)

>  <Catalog Number> (322)
S2187

>  <Synonyms> (322)
CI-1011

>  <Target> (322)
P450

>  <Form> (322)
Free Base

>  <URL> (322)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

>  <CAS Number> (322)
166518-60-1

>  <ALogP> (322)
8.227

>  <HBA_Count> (322)
2

>  <HBD_Count> (322)
1

>  <Num_RotatableBonds> (322)
10

>  <Name> (322)
Avasimibe.cdx

$$$$
AZD8931.cdx
csChFnd80/12291617462D

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EGFR

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PI3K

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JAK

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M  END
>  <Mol_ID> (334)
607

>  <Formula> (334)
C23H26F2N2O4

>  <MolWeight> (334)
432.4603464

>  <Item Name> (334)
DAPT (GSI-IX)

>  <Catalog Number> (334)
S2215

>  <Synonyms> (334)
GSI-IX

>  <Target> (334)
Gamma-secretase, Beta Amyloid

>  <Form> (334)
Free Base

>  <URL> (334)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

>  <CAS Number> (334)
208255-80-5

>  <ALogP> (334)
3.385

>  <HBA_Count> (334)
4

>  <HBD_Count> (334)
2

>  <Num_RotatableBonds> (334)
9

>  <Name> (334)
DAPT.cdx

$$$$
Mubritinib.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (335)
608

>  <Formula> (335)
C25H23F3N4O2

>  <MolWeight> (335)
468.4709296

>  <Item Name> (335)
Mubritinib (TAK 165)

>  <Catalog Number> (335)
S2216

>  <Synonyms> (335)
TAK 165, TAK165

>  <Target> (335)
HER2

>  <Form> (335)
Free Base

>  <URL> (335)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

>  <CAS Number> (335)
366017-09-6

>  <ALogP> (335)
5.844

>  <HBA_Count> (335)
5

>  <HBD_Count> (335)
0

>  <Num_RotatableBonds> (335)
11

>  <Name> (335)
Mubritinib.cdx

$$$$
irinotecan.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (336)
609

>  <Formula> (336)
C33H45ClN4O9

>  <MolWeight> (336)
677.1848

>  <Item Name> (336)
Irinotecan HCl Trihydrate (Campto)

>  <Catalog Number> (336)
S2217

>  <Synonyms> (336)
CPT 11, Camptosar, Campto, Irinotecan

>  <Target> (336)
Topoisomerase

>  <Form> (336)
Hydrate

>  <URL> (336)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

>  <CAS Number> (336)
136572-09-3

>  <ALogP> (336)
3.446

>  <HBA_Count> (336)
6

>  <HBD_Count> (336)
0

>  <Num_RotatableBonds> (336)
5

>  <Name> (336)
irinotecan.cdx

$$$$
PP442.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (337)
610

>  <Formula> (337)
C16H16N6O

>  <MolWeight> (337)
308.33784

>  <Item Name> (337)
Torkinib (PP242)

>  <Catalog Number> (337)
S2218

>  <Synonyms> (337)
TORKinib

>  <Target> (337)
mTOR

>  <Form> (337)
Free Base

>  <URL> (337)
http://www.selleckchem.com/products/PP242.html

>  <CAS Number> (337)
1092351-67-1

>  <ALogP> (337)
2.908

>  <HBA_Count> (337)
3

>  <HBD_Count> (337)
3

>  <Num_RotatableBonds> (337)
2

>  <Name> (337)
PP442.cdx

$$$$
CYT 387.cdx
csChFnd80/12291617462D

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JAK

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GSK2118436

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Raf

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Free Base

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SB 590885.cdx

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csChFnd80/12291617462D

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Apigenin.cdx

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p38 MAPK

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M  END
>  <Mol_ID> (342)
624

>  <Formula> (342)
C15H10O5

>  <MolWeight> (342)
270.2369

>  <Item Name> (342)
Baicalein

>  <Catalog Number> (342)
S2268

>  <Synonyms> (342)
N/A

>  <Target> (342)
P450

>  <Form> (342)
Free Base

>  <URL> (342)
http://www.selleckchem.com/products/Baicalein.html

>  <CAS Number> (342)
491-67-8

>  <ALogP> (342)
2.41

>  <HBA_Count> (342)
2

>  <HBD_Count> (342)
3

>  <Num_RotatableBonds> (342)
1

>  <Name> (342)
Baicalein.cdx

$$$$
Azithromycin.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (343)
628

>  <Formula> (343)
C38H72N2O12

>  <MolWeight> (343)
748.98448

>  <Item Name> (343)
Azithromycin

>  <Catalog Number> (343)
s1835

>  <Synonyms> (343)
CP-62993, XZ-450

>  <Target> (343)
autophagy

>  <Form> (343)
Free Base

>  <URL> (343)
http://www.selleckchem.com/products/azithromycin-zithromax.h

>  <CAS Number> (343)
83905-01-5

>  <ALogP> (343)
2.078

>  <HBA_Count> (343)
7

>  <HBD_Count> (343)
3

>  <Num_RotatableBonds> (343)
7

>  <Name> (343)
Azithromycin.cdx

$$$$
VX 765.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (344)
629

>  <Formula> (344)
C24H33ClN4O6

>  <MolWeight> (344)
508.99502

>  <Item Name> (344)
Belnacasan (VX-765)

>  <Catalog Number> (344)
S2228

>  <Synonyms> (344)
N/A

>  <Target> (344)
Caspase

>  <Form> (344)
Free Base

>  <URL> (344)
http://www.selleckchem.com/products/VX-765.html

>  <CAS Number> (344)
273404-37-8

>  <ALogP> (344)
1.698

>  <HBA_Count> (344)
6

>  <HBD_Count> (344)
3

>  <Num_RotatableBonds> (344)
8

>  <Name> (344)
VX 765.cdx

$$$$
Cryptotanshinone.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (345)
637

>  <Formula> (345)
C19H20O3

>  <MolWeight> (345)
296.3603

>  <Item Name> (345)
Cryptotanshinone

>  <Catalog Number> (345)
S2285

>  <Synonyms> (345)
N/A

>  <Target> (345)
STAT

>  <Form> (345)
Free Base

>  <URL> (345)
http://www.selleckchem.com/products/Cryptotanshinone.html

>  <CAS Number> (345)
35825-57-1

>  <ALogP> (345)
3.761

>  <HBA_Count> (345)
3

>  <HBD_Count> (345)
0

>  <Num_RotatableBonds> (345)
0

>  <Name> (345)
Cryptotanshinone.cdx

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (346)
638

>  <Formula> (346)
C20H25ClN2O5

>  <MolWeight> (346)
408.8759

>  <Item Name> (346)
Amlodipine (Norvasc)

>  <Catalog Number> (346)
S1905

>  <Synonyms> (346)
Istin, Norvasc, Caduet

>  <Target> (346)
Calcium Channel

>  <Form> (346)
Free Base

>  <URL> (346)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

>  <CAS Number> (346)
88150-42-9

>  <ALogP> (346)
1.576

>  <HBA_Count> (346)
5

>  <HBD_Count> (346)
2

>  <Num_RotatableBonds> (346)
10

>  <Name> (346)
AMLODIPINE (amlodipine).cdx

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/12291617462D

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    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (347)
644

>  <Formula> (347)
C20H16N2O5

>  <MolWeight> (347)
364.35144

>  <Item Name> (347)
10-Hydroxycamptothecin

>  <Catalog Number> (347)
S2423

>  <Synonyms> (347)
N/A

>  <Target> (347)
Topoisomerase

>  <Form> (347)
Free Base

>  <URL> (347)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

>  <CAS Number> (347)
19685-09-7

>  <ALogP> (347)
1.504

>  <HBA_Count> (347)
4

>  <HBD_Count> (347)
1

>  <Num_RotatableBonds> (347)
1

>  <Name> (347)
10-Hydroxycamptothecin.cdx

$$$$
Tolbutamide.cdx
csChFnd80/12291617462D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (348)
651

>  <Formula> (348)
C12H18N2O3S

>  <MolWeight> (348)
270.34792

>  <Item Name> (348)
Tolbutamide

>  <Catalog Number> (348)
S2443

>  <Synonyms> (348)
N/A

>  <Target> (348)
Potassium Channel

>  <Form> (348)
Free Base

>  <URL> (348)
http://www.selleckchem.com/products/tolbutamide.html

>  <CAS Number> (348)
64-77-7

>  <ALogP> (348)
2.336

>  <HBA_Count> (348)
3

>  <HBD_Count> (348)
2

>  <Num_RotatableBonds> (348)
5

>  <Name> (348)
Tolbutamide.cdx

$$$$
Hesperetin.cdx
csChFnd80/12291617462D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (349)
652

>  <Formula> (349)
C16H14O6

>  <MolWeight> (349)
302.27876

>  <Item Name> (349)
Hesperetin

>  <Catalog Number> (349)
S2308

>  <Synonyms> (349)
N/A

>  <Target> (349)
Histamine Receptor

>  <Form> (349)
Free Base

>  <URL> (349)
http://www.selleckchem.com/products/Hesperetin.html

>  <CAS Number> (349)
520-33-2

>  <ALogP> (349)
2.357

>  <HBA_Count> (349)
3

>  <HBD_Count> (349)
3

>  <Num_RotatableBonds> (349)
2

>  <Name> (349)
Hesperetin.cdx

$$$$
Honokiol.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (350)
654

>  <Formula> (350)
C18H18O2

>  <MolWeight> (350)
266.33432

>  <Item Name> (350)
Honokiol

>  <Catalog Number> (350)
S2310

>  <Synonyms> (350)
N/A

>  <Target> (350)
Akt, MEK

>  <Form> (350)
Free Base

>  <URL> (350)
http://www.selleckchem.com/products/Honokiol.html

>  <CAS Number> (350)
35354-74-6

>  <ALogP> (350)
4.88

>  <HBA_Count> (350)
0

>  <HBD_Count> (350)
2

>  <Num_RotatableBonds> (350)
5

>  <Name> (350)
Honokiol.cdx

$$$$
Icariin.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (351)
656

>  <Formula> (351)
C33H40O15

>  <MolWeight> (351)
676.6617

>  <Item Name> (351)
Icariin

>  <Catalog Number> (351)
S2312

>  <Synonyms> (351)
N/A

>  <Target> (351)
PDE

>  <Form> (351)
Free Base

>  <URL> (351)
http://www.selleckchem.com/products/Icariin.html

>  <CAS Number> (351)
489-32-7

>  <ALogP> (351)
0.983

>  <HBA_Count> (351)
7

>  <HBD_Count> (351)
8

>  <Num_RotatableBonds> (351)
9

>  <Name> (351)
Icariin.cdx

$$$$
Luteolin.cdx
csChFnd80/12291617462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (352)
661

>  <Formula> (352)
C15H10O6

>  <MolWeight> (352)
286.2363

>  <Item Name> (352)
Luteolin

>  <Catalog Number> (352)
S2320

>  <Synonyms> (352)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (352)
PDE

>  <Form> (352)
Free Base

>  <URL> (352)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

>  <CAS Number> (352)
491-70-3

>  <ALogP> (352)
2.168

>  <HBA_Count> (352)
2

>  <HBD_Count> (352)
4

>  <Num_RotatableBonds> (352)
1

>  <Name> (352)
Luteolin.cdx

$$$$
matrine.cdx
csChFnd80/12291617462D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 13  6  1  0  0  0  0
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M  END
>  <Mol_ID> (353)
663

>  <Formula> (353)
C15H24N2O

>  <MolWeight> (353)
248.36386

>  <Item Name> (353)
Matrine ((+)-Matrine)

>  <Catalog Number> (353)
S2322

>  <Synonyms> (353)
(+)-Matrine

>  <Target> (353)
Opioid Receptor

>  <Form> (353)
Free Base

>  <URL> (353)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

>  <CAS Number> (353)
519-02-8

>  <ALogP> (353)
1.417

>  <HBA_Count> (353)
1

>  <HBD_Count> (353)
0

>  <Num_RotatableBonds> (353)
0

>  <Name> (353)
matrine.cdx

$$$$
Parthenolide.cdx
csChFnd80/12291617462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (354)
677

>  <Formula> (354)
C15H20O3

>  <MolWeight> (354)
248.3175

>  <Item Name> (354)
Parthenolide ((-)-Parthenolide)

>  <Catalog Number> (354)
S2341

>  <Synonyms> (354)
N/A

>  <Target> (354)
Others

>  <Form> (354)
Free Base

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

>  <CAS Number> (354)
20554-84-1

>  <ALogP> (354)
2.923

>  <HBA_Count> (354)
3

>  <HBD_Count> (354)
0

>  <Num_RotatableBonds> (354)
0

>  <Name> (354)
Parthenolide.cdx

$$$$
Sodium Danshensu.cdx
csChFnd80/12291617462D

 15 14  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (355)
687

>  <Formula> (355)
C9H9NaO5

>  <MolWeight> (355)
220.15453

>  <Item Name> (355)
Sodium Danshensu

>  <Catalog Number> (355)
S2401

>  <Synonyms> (355)
N/A

>  <Target> (355)
P450

>  <Form> (355)
Sodium Salt

>  <URL> (355)
http://www.selleckchem.com/products/Sodium-Danshensu.html

>  <CAS Number> (355)
67920-52-9

>  <ALogP> (355)
-0.795

>  <HBA_Count> (355)
0

>  <HBD_Count> (355)
3

>  <Num_RotatableBonds> (355)
3

>  <Name> (355)
Sodium Danshensu.cdx

$$$$
Chrysophanic acid.cdx
csChFnd80/12291617462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (356)
689

>  <Formula> (356)
C15H10O4

>  <MolWeight> (356)
254.2375

>  <Item Name> (356)
Chrysophanic acid (Chrysophanol)

>  <Catalog Number> (356)
S2406

>  <Synonyms> (356)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (356)
EGFR, mTOR

>  <Form> (356)
Free Base

>  <URL> (356)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

>  <CAS Number> (356)
481-74-3

>  <ALogP> (356)
2.81

>  <HBA_Count> (356)
2

>  <HBD_Count> (356)
2

>  <Num_RotatableBonds> (356)
0

>  <Name> (356)
Chrysophanic acid.cdx

$$$$
Amantadine HCl.cdx
csChFnd80/12291617462D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (357)
691

>  <Formula> (357)
C10H18ClN

>  <MolWeight> (357)
187.70962

>  <Item Name> (357)
Amantadine hydrochloride (Symmetrel)

>  <Catalog Number> (357)
S2451

>  <Synonyms> (357)
Symmetrel

>  <Target> (357)
Dopamine Receptor

>  <Form> (357)
Hydrochloride

>  <URL> (357)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

>  <CAS Number> (357)
665-66-7

>  <ALogP> (357)
1.877

>  <HBA_Count> (357)
0

>  <HBD_Count> (357)
1

>  <Num_RotatableBonds> (357)
0

>  <Name> (357)
Amantadine HCl.cdx

$$$$
Amfebutamone HCl.cdx
csChFnd80/12291617462D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (358)
692

>  <Formula> (358)
C13H19Cl2NO

>  <MolWeight> (358)
276.20206

>  <Item Name> (358)
Amfebutamone (Bupropion) HCl

>  <Catalog Number> (358)
S2452

>  <Synonyms> (358)
Wellbutrin, Zyban, Budeprion

>  <Target> (358)
Dopamine Receptor

>  <Form> (358)
Hydrochloride

>  <URL> (358)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

>  <CAS Number> (358)
31677-93-7

>  <ALogP> (358)
3.501

>  <HBA_Count> (358)
1

>  <HBD_Count> (358)
1

>  <Num_RotatableBonds> (358)
4

>  <Name> (358)
Amfebutamone HCl.cdx

$$$$
Benserazide hydrochloride.cdx
csChFnd80/12291617462D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    4.1585    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (359)
693

>  <Formula> (359)
C10H16ClN3O5

>  <MolWeight> (359)
293.70414

>  <Item Name> (359)
Benserazide

>  <Catalog Number> (359)
S2453

>  <Synonyms> (359)
Serazide

>  <Target> (359)
Dopamine Receptor

>  <Form> (359)
Hydrochloride

>  <URL> (359)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

>  <CAS Number> (359)
14919-77-8

>  <ALogP> (359)
-1.245

>  <HBA_Count> (359)
1

>  <HBD_Count> (359)
7

>  <Num_RotatableBonds> (359)
5

>  <Name> (359)
Benserazide hydrochloride.cdx

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/12291617462D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (360)
694

>  <Formula> (360)
C18H29ClN2O

>  <MolWeight> (360)
324.88866

>  <Item Name> (360)
Bupivacaine hydrochloride (Marcain)

>  <Catalog Number> (360)
S2454

>  <Synonyms> (360)
Marcain, Marcaine, Sensorcaine, Vivacaine

>  <Target> (360)
Others

>  <Form> (360)
Hydrochloride

>  <URL> (360)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

>  <CAS Number> (360)
18010-40-7

>  <ALogP> (360)
4.692

>  <HBA_Count> (360)
1

>  <HBD_Count> (360)
1

>  <Num_RotatableBonds> (360)
5

>  <Name> (360)
Bupivacaine hydrochloride.cdx

$$$$
Astragaloside A.cdx
csChFnd80/12291617462D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
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695

>  <Formula> (361)
C41H68O14

>  <MolWeight> (361)
784.97022

>  <Item Name> (361)
Astragaloside A

>  <Catalog Number> (361)
S2415

>  <Synonyms> (361)
Cyclosiversioside F

>  <Form> (361)
Free Base

>  <URL> (361)
http://www.selleckchem.com/products/astragaloside-a.html

>  <CAS Number> (361)
83207-58-3

>  <ALogP> (361)
-0.348

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5

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8

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Astragaloside A.cdx

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (362)
696

>  <Formula> (362)
C7H17ClN2O2

>  <MolWeight> (362)
196.67508

>  <Item Name> (362)
Bethanechol chloride

>  <Catalog Number> (362)
S2455

>  <Synonyms> (362)
N/A

>  <Target> (362)
AChR

>  <Form> (362)
Chloride

>  <URL> (362)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

>  <CAS Number> (362)
590-63-6

>  <ALogP> (362)
-3.702

>  <HBA_Count> (362)
2

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1

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4

>  <Name> (362)
Carbamyl-beta-methylcholine chloride.cdx

$$$$
Chlorpromazine HCl.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (363)
697

>  <Formula> (363)
C17H20Cl2N2S

>  <MolWeight> (363)
355.3251

>  <Item Name> (363)
Chlorpromazine (Sonazine)

>  <Catalog Number> (363)
S2456

>  <Synonyms> (363)
Promacid

>  <Target> (363)
Dopamine Receptor, Potassium Channel

>  <Form> (363)
Hydrochloride

>  <URL> (363)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

>  <CAS Number> (363)
69-09-0

>  <ALogP> (363)
5.121

>  <HBA_Count> (363)
0

>  <HBD_Count> (363)
0

>  <Num_RotatableBonds> (363)
4

>  <Name> (363)
Chlorpromazine HCl.cdx

$$$$
Clonidine HCl.cdx
csChFnd80/12291617462D

 15 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (364)
699

>  <Formula> (364)
C9H10Cl3N3

>  <MolWeight> (364)
266.5548

>  <Item Name> (364)
Clonidine hydrochloride (Catapres)

>  <Catalog Number> (364)
S2458

>  <Synonyms> (364)
Catapres

>  <Target> (364)
Adrenergic Receptor

>  <Form> (364)
Hydrochloride

>  <URL> (364)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

>  <CAS Number> (364)
4205-91-8

>  <ALogP> (364)
2.736

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1

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2

>  <Num_RotatableBonds> (364)
2

>  <Name> (364)
Clonidine HCl.cdx

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/12291617462D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 11 15  1  0  0  0  0
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  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  2  0  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
M  END
>  <Mol_ID> (365)
701

>  <Formula> (365)
C19H28O2

>  <MolWeight> (365)
288.42442

>  <Item Name> (365)
Dehydroepiandrosterone (DHEA)

>  <Catalog Number> (365)
S2604

>  <Synonyms> (365)
DHEA

>  <Target> (365)
Androgen Receptor

>  <Form> (365)
Free Base

>  <URL> (365)
http://www.selleckchem.com/products/Dehydroepiandrosterone(DHEA).html

>  <CAS Number> (365)
53-43-0

>  <ALogP> (365)
3.338

>  <HBA_Count> (365)
1

>  <HBD_Count> (365)
1

>  <Num_RotatableBonds> (365)
0

>  <Name> (365)
Dehydroepiandrosterone.cdx

$$$$
Domperidone.cdx
csChFnd80/12291617462D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0673    4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4880    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7670    3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1996    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5058    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8704    2.8503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (366)
702

>  <Formula> (366)
C22H24ClN5O2

>  <MolWeight> (366)
425.91126

>  <Item Name> (366)
Domperidone (Motilium)

>  <Catalog Number> (366)
S2461

>  <Synonyms> (366)
Motilium, Motillium, Motinorm, Costi

>  <Target> (366)
Dopamine Receptor

>  <Form> (366)
Free Base

>  <URL> (366)
http://www.selleckchem.com/products/Domperidone(Motilium).html

>  <CAS Number> (366)
57808-66-9

>  <ALogP> (366)
2.453

>  <HBA_Count> (366)
2

>  <HBD_Count> (366)
2

>  <Num_RotatableBonds> (366)
5

>  <Name> (366)
Domperidone.cdx

$$$$
Gallamine triethiodide.cdx
csChFnd80/12291617462D

 39 36  0  0  0  0  0  0  0  0999 V2000
    8.1209    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    8.2129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7540    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9127    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9664    8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4540    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3187    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3264    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
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 20 24  1  0  0  0  0
 14 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 18 31  1  0  0  0  0
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 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (367)
706

>  <Formula> (367)
C30H60I3N3O3

>  <MolWeight> (367)
891.52911

>  <Item Name> (367)
Gallamine triethiodide (Flaxedil)

>  <Catalog Number> (367)
S2471

>  <Synonyms> (367)
Flaxedil

>  <Target> (367)
AChR

>  <Form> (367)
Lodine salt

>  <URL> (367)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

>  <CAS Number> (367)
65-29-2

>  <ALogP> (367)
-8.065

>  <HBA_Count> (367)
3

>  <HBD_Count> (367)
0

>  <Num_RotatableBonds> (367)
21

>  <Name> (367)
Gallamine triethiodide.cdx

$$$$
Hexestrol.cdx
csChFnd80/12291617462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (368)
707

>  <Formula> (368)
C18H22O2

>  <MolWeight> (368)
270.36608

>  <Item Name> (368)
Hexestrol (Bibenzyl)

>  <Catalog Number> (368)
S2473

>  <Synonyms> (368)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex

>  <Target> (368)
Estrogen/progestogen Receptor

>  <Form> (368)
Free Base

>  <URL> (368)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

>  <CAS Number> (368)
84-16-2

>  <ALogP> (368)
5.192

>  <HBA_Count> (368)
0

>  <HBD_Count> (368)
2

>  <Num_RotatableBonds> (368)
5

>  <Name> (368)
Hexestrol.cdx

$$$$
Imatinib.cdx
csChFnd80/12291617462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (369)
C29H31N7O

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Imatinib (STI571)

>  <Catalog Number> (369)
S2475

>  <Synonyms> (369)
STI571, Glivec

>  <Form> (369)
Free Base

>  <URL> (369)
http://www.selleckchem.com/products/Imatinib(STI571).html

>  <CAS Number> (369)
152459-95-5

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4.22

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2

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7

>  <Name> (369)
Imatinib.cdx

$$$$
Loperamide HCl.cdx
csChFnd80/12291617462D

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710

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C29H34Cl2N2O2

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513.49846

>  <Item Name> (370)
Loperamide hydrochloride

>  <Catalog Number> (370)
S2480

>  <Synonyms> (370)
N/A

>  <Target> (370)
Opioid Receptor

>  <Form> (370)
Hydrochloride

>  <URL> (370)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

>  <CAS Number> (370)
34552-83-5

>  <ALogP> (370)
5.017

>  <HBA_Count> (370)
1

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0

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Loperamide HCl.cdx

$$$$
LY 411575.cdx
csChFnd80/12291617462D

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C26H23F2N3O4

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>  <Item Name> (371)
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>  <Target> (371)
Gamma-secretase

>  <Form> (371)
Free Base

>  <URL> (371)
http://www.selleckchem.com/products/ly-411575.html

>  <CAS Number> (371)
209984-57-6

>  <ALogP> (371)
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LY 411575.cdx

$$$$
PCI-32765.cdx
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PCI-32765 (Ibrutinib)

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N/A

>  <Target> (372)
Src

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Free Base

>  <URL> (372)
http://www.selleckchem.com/products/pci-32765.html

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>  <ALogP> (372)
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>  <Name> (372)
PCI-32765.cdx

$$$$
TAK-901.cdx
csChFnd80/12291617462D

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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
  9 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (376)
717

>  <Formula> (376)
C28H21N7OS

>  <MolWeight> (376)
503.57764

>  <Item Name> (376)
AMG 900

>  <Catalog Number> (376)
S2719

>  <Synonyms> (376)
N/A

>  <Target> (376)
Aurora Kinase

>  <Form> (376)
Free Base

>  <URL> (376)
http://www.selleckchem.com/products/amg-900.html

>  <CAS Number> (376)
945595-80-2

>  <ALogP> (376)
6.487

>  <HBA_Count> (376)
6

>  <HBD_Count> (376)
2

>  <Num_RotatableBonds> (376)
6

>  <Name> (376)
AMG900.cdx

$$$$
Manidipine HCl.cdx
csChFnd80/12291617462D

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.2951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1765    6.6427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7766    6.6427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 15 10  1  0  0  0  0
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 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 34  1  0  0  0  0
 35 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 35  1  0  0  0  0
M  END
>  <Mol_ID> (377)
718

>  <Formula> (377)
C35H40Cl2N4O6

>  <MolWeight> (377)
683.6213

>  <Item Name> (377)
Manidipine dihydrochloride (CV-4093)

>  <Catalog Number> (377)
S2482

>  <Synonyms> (377)
N/A

>  <Target> (377)
Calcium Channel

>  <Form> (377)
Dihydrochloride

>  <URL> (377)
http://www.selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

>  <CAS Number> (377)
89226-75-5

>  <ALogP> (377)
5.822

>  <HBA_Count> (377)
4

>  <HBD_Count> (377)
1

>  <Num_RotatableBonds> (377)
12

>  <Name> (377)
Manidipine HCl.cdx

$$$$
Milrinone.cdx
csChFnd80/12291617462D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
>  <Mol_ID> (378)
719

>  <Formula> (378)
C12H9N3O

>  <MolWeight> (378)
211.21936

>  <Item Name> (378)
Milrinone (Primacor)

>  <Catalog Number> (378)
S2484

>  <Synonyms> (378)
Primacor

>  <Target> (378)
ATPase

>  <Form> (378)
Free Base

>  <URL> (378)
http://www.selleckchem.com/products/Milrinone(Primacor).html

>  <CAS Number> (378)
78415-72-2

>  <ALogP> (378)
0.356

>  <HBA_Count> (378)
2

>  <HBD_Count> (378)
1

>  <Num_RotatableBonds> (378)
1

>  <Name> (378)
Milrinone.cdx

$$$$
nateglinide.cdx
csChFnd80/12291617462D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (379)
723

>  <Formula> (379)
C19H27NO3

>  <MolWeight> (379)
317.42258

>  <Item Name> (379)
Nateglinide (Starlix)

>  <Catalog Number> (379)
S2489

>  <Synonyms> (379)
Starlix

>  <Target> (379)
Potassium Channel

>  <Form> (379)
Free Base

>  <URL> (379)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

>  <CAS Number> (379)
105816-04-4

>  <ALogP> (379)
3.981

>  <HBA_Count> (379)
2

>  <HBD_Count> (379)
1

>  <Num_RotatableBonds> (379)
6

>  <Name> (379)
nateglinide.cdx

$$$$
Nitrendipine.cdx
csChFnd80/12291617462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
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  3 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (380)
725

>  <Formula> (380)
C18H20N2O6

>  <MolWeight> (380)
360.3612

>  <Item Name> (380)
Nitrendipine

>  <Catalog Number> (380)
S2491

>  <Synonyms> (380)
N/A

>  <Target> (380)
Calcium Channel

>  <Form> (380)
Free Base

>  <URL> (380)
http://www.selleckchem.com/products/Nitrendipine.html

>  <CAS Number> (380)
39562-70-4

>  <ALogP> (380)
2.115

>  <HBA_Count> (380)
4

>  <HBD_Count> (380)
1

>  <Num_RotatableBonds> (380)
7

>  <Name> (380)
Nitrendipine.cdx

$$$$
Olopatadine HCl.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (381)
728

>  <Formula> (381)
C21H24ClNO3

>  <MolWeight> (381)
373.87316

>  <Item Name> (381)
Olopatadine hydrochloride (Opatanol)

>  <Catalog Number> (381)
S2494

>  <Synonyms> (381)
Opatanol, Pataday, Patanase, Allelock

>  <Target> (381)
Histamine Receptor

>  <Form> (381)
Hydrochloride

>  <URL> (381)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

>  <CAS Number> (381)
140462-76-6

>  <ALogP> (381)
0.92

>  <HBA_Count> (381)
2

>  <HBD_Count> (381)
0

>  <Num_RotatableBonds> (381)
5

>  <Name> (381)
Olopatadine HCl.cdx

$$$$
Oxymetazoline HCl.cdx
csChFnd80/12291617462D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (382)
729

>  <Formula> (382)
C16H25ClN2O

>  <MolWeight> (382)
296.8355

>  <Item Name> (382)
Oxymetazoline hydrochloride

>  <Catalog Number> (382)
S2495

>  <Synonyms> (382)
N/A

>  <Target> (382)
Adrenergic Receptor

>  <Form> (382)
Hydrochloride

>  <URL> (382)
http://www.selleckchem.com/products/Oxymetazoline-hydrochloride.html

>  <CAS Number> (382)
2315-02-8

>  <ALogP> (382)
3.664

>  <HBA_Count> (382)
1

>  <HBD_Count> (382)
2

>  <Num_RotatableBonds> (382)
3

>  <Name> (382)
Oxymetazoline HCl.cdx

$$$$
Ozagrel.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (383)
730

>  <Formula> (383)
C13H12N2O2

>  <MolWeight> (383)
228.24658

>  <Item Name> (383)
Ozagrel

>  <Catalog Number> (383)
S2496

>  <Synonyms> (383)
OKY 046

>  <Target> (383)
Factor Xa

>  <Form> (383)
Free Base

>  <URL> (383)
http://www.selleckchem.com/products/Ozagrel.html

>  <CAS Number> (383)
82571-53-7

>  <ALogP> (383)
1.604

>  <HBA_Count> (383)
2

>  <HBD_Count> (383)
0

>  <Num_RotatableBonds> (383)
4

>  <Name> (383)
Ozagrel.cdx

$$$$
GSK2126458.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (384)
732

>  <Formula> (384)
C25H17F2N5O3S

>  <MolWeight> (384)
505.4959864

>  <Item Name> (384)
Omipalisib (GSK2126458, GSK458)

>  <Catalog Number> (384)
S2658

>  <Synonyms> (384)
N/A

>  <Target> (384)
PI3K, mTOR

>  <Form> (384)
Free Base

>  <URL> (384)
http://www.selleckchem.com/products/gsk2126458.html

>  <CAS Number> (384)
1086062-66-9

>  <ALogP> (384)
3.705

>  <HBA_Count> (384)
7

>  <HBD_Count> (384)
1

>  <Num_RotatableBonds> (384)
6

>  <Name> (384)
GSK2126458.cdx

$$$$
Racecadotril.cdx
csChFnd80/12291617462D

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   13.3115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  2  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (385)
734

>  <Formula> (385)
C21H23NO4S

>  <MolWeight> (385)
385.47662

>  <Item Name> (385)
Racecadotril (Acetorphan)

>  <Catalog Number> (385)
S2503

>  <Synonyms> (385)
Acetorphan

>  <Target> (385)
Opioid Receptor

>  <Form> (385)
Free Base

>  <URL> (385)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

>  <CAS Number> (385)
81110-73-8

>  <ALogP> (385)
3.128

>  <HBA_Count> (385)
4

>  <HBD_Count> (385)
1

>  <Num_RotatableBonds> (385)
11

>  <Name> (385)
Racecadotril.cdx

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/12291617462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6783    6.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6683    7.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    7.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    9.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    6.9076    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (386)
737

>  <Formula> (386)
C17H22BrNO4

>  <MolWeight> (386)
384.26488

>  <Item Name> (386)
Scopolamine hydrobromide

>  <Catalog Number> (386)
S2508

>  <Synonyms> (386)
N/A

>  <Target> (386)
Others

>  <Form> (386)
Hydrobromide

>  <URL> (386)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

>  <CAS Number> (386)
114-49-8

>  <ALogP> (386)
1.314

>  <HBA_Count> (386)
3

>  <HBD_Count> (386)
1

>  <Num_RotatableBonds> (386)
5

>  <Name> (386)
Scopolamine hydrobromide.cdx

$$$$
Sotalol HCl.cdx
csChFnd80/12291617462D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.5878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878    3.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.9958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.0951    2.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (387)
738

>  <Formula> (387)
C12H21ClN2O3S

>  <MolWeight> (387)
308.82474

>  <Item Name> (387)
Sotalol (Betapace)

>  <Catalog Number> (387)
S2509

>  <Synonyms> (387)
Sotalex

>  <Target> (387)
Adrenergic Receptor

>  <Form> (387)
Hydrochloride

>  <URL> (387)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

>  <CAS Number> (387)
959-24-0

>  <ALogP> (387)
0.876

>  <HBA_Count> (387)
2

>  <HBD_Count> (387)
3

>  <Num_RotatableBonds> (387)
6

>  <Name> (387)
Sotalol HCl.cdx

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/12291617462D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1222    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
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 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  2  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (388)
741

>  <Formula> (388)
C23H39ClN6O7S

>  <MolWeight> (388)
579.10976

>  <Item Name> (388)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Catalog Number> (388)
S2515

>  <Synonyms> (388)
Levitra

>  <Target> (388)
PDE

>  <Form> (388)
Dydrate

>  <URL> (388)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

>  <CAS Number> (388)
330808-88-3

>  <ALogP> (388)
2.109

>  <HBA_Count> (388)
6

>  <HBD_Count> (388)
1

>  <Num_RotatableBonds> (388)
8

>  <Name> (388)
Vardenafil hydrochloride trihydrate.cdx

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/12291617462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (389)
742

>  <Formula> (389)
C20H24ClN

>  <MolWeight> (389)
313.86426

>  <Item Name> (389)
Maprotiline hydrochloride

>  <Catalog Number> (389)
S2517

>  <Synonyms> (389)
Deprilept, Ludiomil, Psymion

>  <Target> (389)
Reuptake inhibitor

>  <Form> (389)
Hydrochloride

>  <URL> (389)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

>  <CAS Number> (389)
10347-81-6

>  <ALogP> (389)
4.498

>  <HBA_Count> (389)
0

>  <HBD_Count> (389)
1

>  <Num_RotatableBonds> (389)
4

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Maprotiline hydrochloride.cdx

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/12291617462D

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M  END
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743

>  <Formula> (390)
C14H15ClN2

>  <MolWeight> (390)
246.7353

>  <Item Name> (390)
Naphazoline hydrochloride (Naphcon)

>  <Catalog Number> (390)
S2519

>  <Synonyms> (390)
Naphcon, Albalon

>  <Target> (390)
Adrenergic Receptor

>  <Form> (390)
Hydrochloride

>  <URL> (390)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

>  <CAS Number> (390)
550-99-2

>  <ALogP> (390)
2.442

>  <HBA_Count> (390)
1

>  <HBD_Count> (390)
1

>  <Num_RotatableBonds> (390)
2

>  <Name> (390)
Naphazoline hydrochloride.cdx

$$$$
Epinephrine bitartrate.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (391)
744

>  <Formula> (391)
C13H19NO9

>  <MolWeight> (391)
333.29126

>  <Item Name> (391)
Epinephrine bitartrate (Adrenalinium)

>  <Catalog Number> (391)
S2521

>  <Synonyms> (391)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate

>  <Target> (391)
Adrenergic Receptor

>  <Form> (391)
Bitartrate

>  <URL> (391)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

>  <CAS Number> (391)
51-42-3

>  <ALogP> (391)
-3.996

>  <HBA_Count> (391)
2

>  <HBD_Count> (391)
6

>  <Num_RotatableBonds> (391)
6

>  <Name> (391)
Epinephrine bitartrate.cdx

$$$$
L-Adrenaline.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (392)
745

>  <Formula> (392)
C9H13NO3

>  <MolWeight> (392)
183.20442

>  <Item Name> (392)
L-Adrenaline (Epinephrine)

>  <Catalog Number> (392)
S2522

>  <Synonyms> (392)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epirenan, Exadri

>  <Target> (392)
Others

>  <Form> (392)
Free Base

>  <URL> (392)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

>  <CAS Number> (392)
51-43-4

>  <ALogP> (392)
0.372

>  <HBA_Count> (392)
0

>  <HBD_Count> (392)
4

>  <Num_RotatableBonds> (392)
3

>  <Name> (392)
L-Adrenaline.cdx

$$$$
Phenytoin sodium.cdx
csChFnd80/12291617462D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (393)
746

>  <Formula> (393)
C15H11N2NaO2

>  <MolWeight> (393)
274.24981

>  <Item Name> (393)
Phenytoin sodium (Dilantin)

>  <Catalog Number> (393)
S2524

>  <Synonyms> (393)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek

>  <Target> (393)
Sodium Channel

>  <Form> (393)
Sodium Salt

>  <URL> (393)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

>  <CAS Number> (393)
630-93-3

>  <ALogP> (393)
2.084

>  <HBA_Count> (393)
2

>  <HBD_Count> (393)
1

>  <Num_RotatableBonds> (393)
2

>  <Name> (393)
Phenytoin sodium.cdx

$$$$
Phenytoin.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (394)
747

>  <Formula> (394)
C15H12N2O2

>  <MolWeight> (394)
252.26798

>  <Item Name> (394)
Phenytoin (Lepitoin)

>  <Catalog Number> (394)
S2525

>  <Synonyms> (394)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (394)
Sodium Channel

>  <Form> (394)
Free Base

>  <URL> (394)
http://www.selleckchem.com/products/Phenytoin-Lepitoin.html

>  <CAS Number> (394)
57-41-0

>  <ALogP> (394)
2.105

>  <HBA_Count> (394)
2

>  <HBD_Count> (394)
2

>  <Num_RotatableBonds> (394)
2

>  <Name> (394)
Phenytoin.cdx

$$$$
Dopamine hydrochloride.cdx
csChFnd80/12291617462D

 12 11  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (395)
750

>  <Formula> (395)
C8H12ClNO2

>  <MolWeight> (395)
189.63938

>  <Item Name> (395)
Dopamine hydrochloride (Inotropin)

>  <Catalog Number> (395)
S2529

>  <Synonyms> (395)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin

>  <Target> (395)
Dopamine Receptor

>  <Form> (395)
Hydrochloride

>  <URL> (395)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

>  <CAS Number> (395)
62-31-7

>  <ALogP> (395)
1.155

>  <HBA_Count> (395)
0

>  <HBD_Count> (395)
3

>  <Num_RotatableBonds> (395)
2

>  <Name> (395)
Dopamine hydrochloride.cdx

$$$$
Asaraldehyde.cdx
csChFnd80/12291617462D

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751

>  <Formula> (396)
C10H12O4

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>  <Item Name> (396)
Asaraldehyde (Asaronaldehyde)

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S2531

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Asaronaldehyde, Asarylaldehyde, NSC 89299

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COX

>  <Form> (396)
Free Base

>  <URL> (396)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

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4460-86-0

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Asaraldehyde.cdx

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/12291617462D

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753

>  <Formula> (397)
C17H22ClNO3

>  <MolWeight> (397)
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>  <Item Name> (397)
Ritodrine hydrochloride (Yutopar)

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S2533

>  <Synonyms> (397)
DU 21220; Miolene; NSC 291565

>  <Target> (397)
Adrenergic Receptor

>  <Form> (397)
Hydrochloride

>  <URL> (397)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

>  <CAS Number> (397)
23239-51-2

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3.037

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6

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Ritodrine hydrochloride.cdx

$$$$
untitled.cdx
csChFnd80/12291617462D

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>  <Formula> (398)
C19H18ClN3O5S

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>  <Item Name> (398)
Rivaroxaban (Xarelto)

>  <Catalog Number> (398)
S3002

>  <Synonyms> (398)
N/A

>  <Target> (398)
Factor Xa

>  <Form> (398)
Free Base

>  <URL> (398)
http://www.selleckchem.com/products/Rivaroxaban.html

>  <CAS Number> (398)
366789-02-8

>  <ALogP> (398)
1.797

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untitled.cdx

$$$$
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csChFnd80/12291617462D

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>  <Formula> (399)
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>  <MolWeight> (399)
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>  <Item Name> (399)
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>  <Synonyms> (399)
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>  <Target> (399)
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>  <Form> (399)
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>  <URL> (399)
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>  <CAS Number> (399)
775304-57-9

>  <ALogP> (399)
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untitled.cdx

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p38 MAPK

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>  <HBA_Count> (400)
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2

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4

>  <Name> (400)
untitled.cdx

$$$$
CP-690550 citrate.cdx
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M  END
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764

>  <Formula> (401)
C22H28N6O8

>  <MolWeight> (401)
504.49312

>  <Item Name> (401)
Tofacitinib citrate (CP-690550 citrate)

>  <Catalog Number> (401)
S5001

>  <Synonyms> (401)
N/A

>  <Target> (401)
JAK

>  <Form> (401)
Citrate

>  <URL> (401)
http://www.selleckchem.com/products/CP-690550.html

>  <CAS Number> (401)
540737-29-9

>  <ALogP> (401)
0.193

>  <HBA_Count> (401)
6

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1

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8

>  <Name> (401)
CP-690550 citrate.cdx

$$$$
Toremifene Citrate.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (402)
765

>  <Formula> (402)
C32H36ClNO8

>  <MolWeight> (402)
598.08314

>  <Item Name> (402)
Toremifene Citrate (Fareston, Acapodene)

>  <Catalog Number> (402)
S1776

>  <Synonyms> (402)
Fareston, Acapodene

>  <Target> (402)
Others

>  <Form> (402)
Citrate

>  <URL> (402)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

>  <CAS Number> (402)
89778-27-8

>  <ALogP> (402)
1.945

>  <HBA_Count> (402)
4

>  <HBD_Count> (402)
0

>  <Num_RotatableBonds> (402)
14

>  <Name> (402)
Toremifene Citrate.cdx

$$$$
CAL-1011.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (403)
766

>  <Formula> (403)
C22H18FN7O

>  <MolWeight> (403)
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>  <Item Name> (403)
CAL-101 (GS-1101)

>  <Catalog Number> (403)
S2226

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CAL101

>  <Target> (403)
PI3K

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Free Base

>  <URL> (403)
http://www.selleckchem.com/products/CAL-101.html

>  <CAS Number> (403)
870281-82-6

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3.624

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5

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>  <Name> (403)
CAL-1011.cdx

$$$$
BI 6727.cdx
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PI3K

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Free Base

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APC

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901-47-3

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CDK

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>  <Mol_ID> (412)
781

>  <Formula> (412)
C21H22N6O3

>  <MolWeight> (412)
406.43778

>  <Item Name> (412)
OSI-027

>  <Catalog Number> (412)
S2624

>  <Synonyms> (412)
N/A

>  <Target> (412)
mTOR

>  <Form> (412)
Free Base

>  <URL> (412)
http://www.selleckchem.com/products/OSI027.html

>  <CAS Number> (412)
936890-98-1

>  <ALogP> (412)
3.376

>  <HBA_Count> (412)
5

>  <HBD_Count> (412)
2

>  <Num_RotatableBonds> (412)
4

>  <Name> (412)
OSI-027.cdx

$$$$
PP121.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (413)
782

>  <Formula> (413)
C17H17N7

>  <MolWeight> (413)
319.36378

>  <Item Name> (413)
PP-121

>  <Catalog Number> (413)
S2622

>  <Synonyms> (413)
N/A

>  <Target> (413)
DNA-PK, mTOR, PDGF

>  <Form> (413)
Free Base

>  <URL> (413)
http://www.selleckchem.com/products/PP121.html

>  <CAS Number> (413)
1092788-83-4

>  <ALogP> (413)
2.583

>  <HBA_Count> (413)
4

>  <HBD_Count> (413)
2

>  <Num_RotatableBonds> (413)
2

>  <Name> (413)
PP121.cdx

$$$$
WP1130.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (414)
785

>  <Formula> (414)
C19H18BrN3O

>  <MolWeight> (414)
384.26972

>  <Item Name> (414)
WP1130

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S2243

>  <Synonyms> (414)
N/A

>  <Target> (414)
DUB, Bcr-Abl

>  <Form> (414)
Free Base

>  <URL> (414)
http://www.selleckchem.com/products/WP1130.html

>  <CAS Number> (414)
856243-80-6

>  <ALogP> (414)
4.546

>  <HBA_Count> (414)
2

>  <HBD_Count> (414)
1

>  <Num_RotatableBonds> (414)
6

>  <Name> (414)
WP1130.cdx

$$$$
Clomifene citrate.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (415)
786

>  <Formula> (415)
C32H36ClNO8

>  <MolWeight> (415)
598.08314

>  <Item Name> (415)
Clomifene citrate (Serophene)

>  <Catalog Number> (415)
S2561

>  <Synonyms> (415)
Clomid, Serophene, Milophene

>  <Target> (415)
Estrogen/progestogen Receptor

>  <Form> (415)
Citrate

>  <URL> (415)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

>  <CAS Number> (415)
50-41-9

>  <ALogP> (415)
2.129

>  <HBA_Count> (415)
4

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0

>  <Num_RotatableBonds> (415)
14

>  <Name> (415)
Clomifene citrate.cdx

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (416)
790

>  <Formula> (416)
C11H18ClNO3

>  <MolWeight> (416)
247.71852

>  <Item Name> (416)
Isoprenaline hydrochloride

>  <Catalog Number> (416)
S2566

>  <Synonyms> (416)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747

>  <Target> (416)
Adrenergic Receptor

>  <Form> (416)
Hydrochloride

>  <URL> (416)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

>  <CAS Number> (416)
51-30-9

>  <ALogP> (416)
1.481

>  <HBA_Count> (416)
0

>  <HBD_Count> (416)
4

>  <Num_RotatableBonds> (416)
4

>  <Name> (416)
Isoprenaline hydrochloride.cdx

$$$$
Rosiglitazone.cdx
csChFnd80/12291617462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0678    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  8  9  1  0  0  0  0
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 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (417)
791

>  <Formula> (417)
C18H19N3O3S

>  <MolWeight> (417)
357.42676

>  <Item Name> (417)
Rosiglitazone (Avandia)

>  <Catalog Number> (417)
S2556

>  <Synonyms> (417)
Avandia, BRL-49653

>  <Target> (417)
PPAR

>  <Form> (417)
Free Base

>  <URL> (417)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

>  <CAS Number> (417)
122320-73-4

>  <ALogP> (417)
3.268

>  <HBA_Count> (417)
4

>  <HBD_Count> (417)
1

>  <Num_RotatableBonds> (417)
7

>  <Name> (417)
Rosiglitazone.cdx

$$$$
BKM-120.cdx
csChFnd80/12291617462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17  8  1  0  0  0  0
 14 18  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
>  <Mol_ID> (418)
792

>  <Formula> (418)
C18H21F3N6O2

>  <MolWeight> (418)
410.3935496

>  <Item Name> (418)
BKM120 (NVP-BKM120)

>  <Catalog Number> (418)
S2247

>  <Synonyms> (418)
N/A

>  <Target> (418)
PI3K

>  <Form> (418)
Free Base

>  <URL> (418)
http://www.selleckchem.com/products/BKM-120.html

>  <CAS Number> (418)
944396-07-0

>  <ALogP> (418)
2.342

>  <HBA_Count> (418)
5

>  <HBD_Count> (418)
1

>  <Num_RotatableBonds> (418)
4

>  <Name> (418)
BKM-120.cdx

$$$$
GW3965 hydrochloride.cdx
csChFnd80/12291617462D

 42 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (419)
794

>  <Formula> (419)
C33H32Cl2F3NO3

>  <MolWeight> (419)
618.5132896

>  <Item Name> (419)
GW3965 HCl

>  <Catalog Number> (419)
S2630

>  <Synonyms> (419)
GW-3965

>  <Target> (419)
Liver X Receptor

>  <Form> (419)
hydrochloride

>  <URL> (419)
http://www.selleckchem.com/products/gw3965.html

>  <CAS Number> (419)
405911-17-3

>  <ALogP> (419)
5.473

>  <HBA_Count> (419)
2

>  <HBD_Count> (419)
0

>  <Num_RotatableBonds> (419)
14

>  <Name> (419)
GW3965 hydrochloride.cdx

$$$$
LY2157299.cdx
csChFnd80/12291617462D

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RAAS

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Clinofbrate.cdx

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842

>  <Formula> (456)
C32H34Cl2N4O4S

>  <MolWeight> (456)
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>  <Item Name> (456)
PHA-665752

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S1070

>  <Synonyms> (456)
N/A

>  <Target> (456)
c-Met

>  <Form> (456)
Free Base

>  <URL> (456)
http://www.selleckchem.com/products/PHA-665752.html

>  <CAS Number> (456)
477575-56-7

>  <ALogP> (456)
5.689

>  <HBA_Count> (456)
4

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2

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>  <Name> (456)
PHA-665752.cdx

$$$$
Geldanamycin.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (457)
844

>  <Formula> (457)
C29H40N2O9

>  <MolWeight> (457)
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>  <Item Name> (457)
Geldanamycin

>  <Catalog Number> (457)
S2713

>  <Synonyms> (457)
N/A

>  <Target> (457)
HSP

>  <Form> (457)
Free Base

>  <URL> (457)
http://www.selleckchem.com/products/geldanamycin.html

>  <CAS Number> (457)
30562-34-6

>  <ALogP> (457)
2.36

>  <HBA_Count> (457)
8

>  <HBD_Count> (457)
3

>  <Num_RotatableBonds> (457)
5

>  <Name> (457)
Geldanamycin.cdx

$$$$
A769662.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (458)
845

>  <Formula> (458)
C20H12N2O3S

>  <MolWeight> (458)
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>  <Item Name> (458)
A-769662

>  <Catalog Number> (458)
S2697

>  <Synonyms> (458)
N/A

>  <Target> (458)
AMPK

>  <Form> (458)
Free Base

>  <URL> (458)
http://www.selleckchem.com/products/a-769662.html

>  <CAS Number> (458)
844499-71-4

>  <ALogP> (458)
3.135

>  <HBA_Count> (458)
1

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3

>  <Num_RotatableBonds> (458)
2

>  <Name> (458)
A769662.cdx

$$$$
KX2-391.cdx
csChFnd80/12291617462D

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S2696

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N/A

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mTOR, PI3K

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Free Base

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1032754-93-0

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GDC 0980.cdx

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/12291617462D

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857

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C14H16ClF2N3S

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Nepicastat hydrochloride

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SYN117

>  <Target> (468)
Hydroxylase

>  <Form> (468)
Hydrochloride

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170151-24-3

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Nepicastat hydrochloride.cdx

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/12291617462D

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C24H26N2O4

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S1831

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Coreg, Dilatrend

>  <Target> (469)
Adrenergic Receptor

>  <Form> (469)
Free Base

>  <URL> (469)
http://www.selleckchem.com/products/carvedilol.html

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72956-09-3

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CARVEDILOL (carvedilol).cdx

$$$$
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csChFnd80/12291617462D

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C9H14ClNO2

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>  <Item Name> (470)
Phenylephrine hydrochloride

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S2569

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N/A

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Adrenergic Receptor

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Hydrochloride

>  <URL> (470)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

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61-76-7

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0.997

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Phenylephrine hydrochloride.cdx

$$$$
Medroxyprogesterone acetate.cdx
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C24H34O4

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Medroxyprogesterone acetate

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Medroxyprogesterone 17-acetate, MPA

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Estrogen/progestogen Receptor

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Free Base

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71-58-9

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Medroxyprogesterone acetate.cdx

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C25H19NO3S

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N/A

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DNA-PK, PI3K

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NU-7441(KU-57788).cdx

$$$$
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C21H21Cl2NO5

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Flavopiridol (Alvocidib) HCl

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N/A

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CDK

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Hydrochloride

>  <URL> (473)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

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131740-09-5

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Flavopiridol hydrochloride.cdx

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p38 MAPK

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EGFR

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PF299804.cdx

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>  <Target> (476)
GSK-3

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Free Base

>  <URL> (476)
http://www.selleckchem.com/products/sb-415286.html

>  <CAS Number> (476)
264218-23-7

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2.49

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SB415286.cdx

$$$$
INK 128.cdx
csChFnd80/12291617462D

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INK 128 (MLN0128)

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>  <Target> (477)
mTOR

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http://www.selleckchem.com/products/ink128.html

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1224844-38-5

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>  <Name> (477)
INK 128.cdx

$$$$
Linagliptin.cdx
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CDK

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N/A

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Aurora Kinase

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>  <URL> (480)
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1010085-13-8

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MK-5108.cdx

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PDGFR

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Procaspase activating compound 1

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Caspase

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Pramipexole.cdx

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880

>  <Formula> (484)
C20H22ClN3O2

>  <MolWeight> (484)
371.86058

>  <Item Name> (484)
Tubastatin A hydrochloride

>  <Catalog Number> (484)
S2627

>  <Synonyms> (484)
N/A

>  <Target> (484)
HDAC

>  <Form> (484)
Hydrochloride

>  <URL> (484)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

>  <CAS Number> (484)
1310693-92-5

>  <ALogP> (484)
3.463

>  <HBA_Count> (484)
1

>  <HBD_Count> (484)
1

>  <Num_RotatableBonds> (484)
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>  <Name> (484)
Tubastatin A hydrochloride.cdx

$$$$
AG-1478.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (485)
881

>  <Formula> (485)
C16H14ClN3O2

>  <MolWeight> (485)
315.75426

>  <Item Name> (485)
AG-1478 (Tyrphostin AG-1478)

>  <Catalog Number> (485)
S2728

>  <Synonyms> (485)
Tyrphostin AG-1478

>  <Target> (485)
EGFR

>  <Form> (485)
Free Base

>  <URL> (485)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

>  <CAS Number> (485)
153436-53-4

>  <ALogP> (485)
4.109

>  <HBA_Count> (485)
4

>  <HBD_Count> (485)
1

>  <Num_RotatableBonds> (485)
4

>  <Name> (485)
AG-1478.cdx

$$$$
PF-04691502.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (486)
882

>  <Formula> (486)
C22H27N5O4

>  <MolWeight> (486)
425.48088

>  <Item Name> (486)
PF-04691502

>  <Catalog Number> (486)
S2743

>  <Synonyms> (486)
N/A

>  <Target> (486)
mTOR, PI3K, Akt

>  <Form> (486)
Free Base

>  <URL> (486)
http://www.selleckchem.com/products/pf-04691502.html

>  <CAS Number> (486)
1013101-36-4

>  <ALogP> (486)
1.616

>  <HBA_Count> (486)
6

>  <HBD_Count> (486)
2

>  <Num_RotatableBonds> (486)
6

>  <Name> (486)
PF-04691502.cdx

$$$$
Benidipine hydrochloride.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (487)
884

>  <Formula> (487)
C28H32ClN3O6

>  <MolWeight> (487)
542.02318

>  <Item Name> (487)
Benidipine hydrochloride

>  <Catalog Number> (487)
S2017

>  <Synonyms> (487)
N/A

>  <Target> (487)
calcium channel

>  <Form> (487)
Hydrochloride

>  <URL> (487)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

>  <CAS Number> (487)
91599-74-5

>  <ALogP> (487)
4.36

>  <HBA_Count> (487)
4

>  <HBD_Count> (487)
1

>  <Num_RotatableBonds> (487)
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>  <Name> (487)
Benidipine hydrochloride.cdx

$$$$
Formoterol fumarate.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (488)
887

>  <Formula> (488)
C42H52N4O12

>  <MolWeight> (488)
804.88188

>  <Item Name> (488)
Formoterol hemifumarate

>  <Catalog Number> (488)
S2020

>  <Synonyms> (488)
N/A

>  <Target> (488)
Adrenergic Receptor

>  <Form> (488)
Fumarate

>  <URL> (488)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

>  <CAS Number> (488)
43229-80-7

>  <ALogP> (488)
-1.526

>  <HBA_Count> (488)
6

>  <HBD_Count> (488)
8

>  <Num_RotatableBonds> (488)
18

>  <Name> (488)
Formoterol fumarate.cdx

$$$$
Ketotifen fumarate.cdx
csChFnd80/12291617462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (489)
888

>  <Formula> (489)
C23H23NO5S

>  <MolWeight> (489)
425.49742

>  <Item Name> (489)
Ketotifen fumarate (Zaditor)

>  <Catalog Number> (489)
S2024

>  <Synonyms> (489)
N/A

>  <Target> (489)
Histamine Receptor

>  <Form> (489)
Fumarate

>  <URL> (489)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

>  <CAS Number> (489)
34580-14-8

>  <ALogP> (489)
0.772

>  <HBA_Count> (489)
3

>  <HBD_Count> (489)
0

>  <Num_RotatableBonds> (489)
2

>  <Name> (489)
Ketotifen fumarate.cdx

$$$$
Lacidipine.cdx
csChFnd80/12291617462D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (490)
889

>  <Formula> (490)
C26H33NO6

>  <MolWeight> (490)
455.54332

>  <Item Name> (490)
Lacidipine (Lacipil, Motens)

>  <Catalog Number> (490)
S1994

>  <Synonyms> (490)
Lacipil, Motens

>  <Target> (490)
Calcium Channel

>  <Form> (490)
Free Base

>  <URL> (490)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

>  <CAS Number> (490)
103890-78-4

>  <ALogP> (490)
3.824

>  <HBA_Count> (490)
6

>  <HBD_Count> (490)
1

>  <Num_RotatableBonds> (490)
11

>  <Name> (490)
Lacidipine.cdx

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/12291617462D

 20 19  0  0  0  0  0  0  0  0999 V2000
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   12.1328    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
>  <Mol_ID> (491)
895

>  <Formula> (491)
C15H25ClN2O2

>  <MolWeight> (491)
300.8242

>  <Item Name> (491)
Tetracaine hydrochloride (Pontocaine)

>  <Catalog Number> (491)
S2573

>  <Synonyms> (491)
N/A

>  <Target> (491)
Calcium Channel

>  <Form> (491)
Hydrochloride

>  <URL> (491)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

>  <CAS Number> (491)
136-47-0

>  <ALogP> (491)
3.343

>  <HBA_Count> (491)
2

>  <HBD_Count> (491)
1

>  <Num_RotatableBonds> (491)
9

>  <Name> (491)
Tetracaine hydrochloride.cdx

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/12291617462D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (492)
907

>  <Formula> (492)
C18H28N2O7

>  <MolWeight> (492)
384.42412

>  <Item Name> (492)
Enalaprilat dihydrate

>  <Catalog Number> (492)
S1657

>  <Synonyms> (492)
N/A

>  <Target> (492)
RAAS

>  <Form> (492)
Dihydrate

>  <URL> (492)
http://www.selleckchem.com/products/Enalaprilat.html

>  <CAS Number> (492)
84680-54-6

>  <ALogP> (492)
-1.53

>  <HBA_Count> (492)
3

>  <HBD_Count> (492)
1

>  <Num_RotatableBonds> (492)
8

>  <Name> (492)
ENALAPRILAT (enalaprilat).cdx

$$$$
Acemetacin.cdx
csChFnd80/12291617462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (493)
909

>  <Formula> (493)
C21H18ClNO6

>  <MolWeight> (493)
415.82372

>  <Item Name> (493)
Acemetacin (Emflex)

>  <Catalog Number> (493)
S2602

>  <Synonyms> (493)
N/A

>  <Target> (493)
Others

>  <Form> (493)
Free Base

>  <URL> (493)
http://www.selleckchem.com/products/acemetacin-emflex.html

>  <CAS Number> (493)
53164-05-9

>  <ALogP> (493)
3.942

>  <HBA_Count> (493)
5

>  <HBD_Count> (493)
0

>  <Num_RotatableBonds> (493)
7

>  <Name> (493)
Acemetacin.cdx

$$$$
Phenacetin.cdx
csChFnd80/12291617462D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (494)
917

>  <Formula> (494)
C10H13NO2

>  <MolWeight> (494)
179.21572

>  <Item Name> (494)
Phenacetin

>  <Catalog Number> (494)
S2577

>  <Synonyms> (494)
N/A

>  <Target> (494)
COX

>  <Form> (494)
Free Base

>  <URL> (494)
http://www.selleckchem.com/products/phenacetin.html

>  <CAS Number> (494)
62-44-2

>  <ALogP> (494)
1.282

>  <HBA_Count> (494)
2

>  <HBD_Count> (494)
1

>  <Num_RotatableBonds> (494)
3

>  <Name> (494)
Phenacetin.cdx

$$$$
Esomeprazole sodium.cdx
csChFnd80/12291617462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (495)
918

>  <Formula> (495)
C17H18N3NaO3S

>  <MolWeight> (495)
367.39789

>  <Item Name> (495)
Esomeprazole Sodium

>  <Catalog Number> (495)
S2233

>  <Synonyms> (495)
N/A

>  <Target> (495)
ATPase

>  <Form> (495)
sodium

>  <URL> (495)
http://www.selleckchem.com/products/Esomeprazole-sodium-Nexium-I.V..html

>  <CAS Number> (495)
161796-78-7

>  <ALogP> (495)
3.008

>  <HBA_Count> (495)
5

>  <HBD_Count> (495)
0

>  <Num_RotatableBonds> (495)
5

>  <Name> (495)
Esomeprazole sodium.cdx

$$$$
Tolfenamic acid.cdx
csChFnd80/12291617462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (496)
922

>  <Formula> (496)
C14H12ClNO2

>  <MolWeight> (496)
261.70358

>  <Item Name> (496)
Tolfenamic acid

>  <Catalog Number> (496)
S1959

>  <Synonyms> (496)
N/A

>  <Target> (496)
Others

>  <Form> (496)
Free Base

>  <URL> (496)
http://www.selleckchem.com/products/tolfenamic-acid.html

>  <CAS Number> (496)
13710-19-5

>  <ALogP> (496)
4.16

>  <HBA_Count> (496)
1

>  <HBD_Count> (496)
1

>  <Num_RotatableBonds> (496)
3

>  <Name> (496)
Tolfenamic acid.cdx

$$$$
Zidovudine.cdx
csChFnd80/12291617462D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (497)
924

>  <Formula> (497)
C10H13N5O4

>  <MolWeight> (497)
267.24132

>  <Item Name> (497)
Zidovudine (Retrovir)

>  <Catalog Number> (497)
S2579

>  <Synonyms> (497)
azidothymidine

>  <Target> (497)
Others

>  <Form> (497)
Free Base

>  <URL> (497)
http://www.selleckchem.com/products/zidovudine-retrovir.html

>  <CAS Number> (497)
30516-87-1

>  <ALogP> (497)
0.064

>  <HBA_Count> (497)
4

>  <HBD_Count> (497)
2

>  <Num_RotatableBonds> (497)
3

>  <Name> (497)
Zidovudine.cdx

$$$$
Gliclazide.cdx
csChFnd80/12291617462D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (498)
930

>  <Formula> (498)
C15H21N3O3S

>  <MolWeight> (498)
323.41054

>  <Item Name> (498)
Gliclazide (Diamicron)

>  <Catalog Number> (498)
S2601

>  <Synonyms> (498)
N/A

>  <Target> (498)
Others

>  <Form> (498)
Free Base

>  <URL> (498)
http://www.selleckchem.com/products/gliclazide-diamicron.html

>  <CAS Number> (498)
21187-98-4

>  <ALogP> (498)
1.905

>  <HBA_Count> (498)
3

>  <HBD_Count> (498)
2

>  <Num_RotatableBonds> (498)
3

>  <Name> (498)
Gliclazide.cdx

$$$$
Quinapril hydrochloride.cdx
csChFnd80/12291617462D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (499)
933

>  <Formula> (499)
C25H31ClN2O5

>  <MolWeight> (499)
474.97704

>  <Item Name> (499)
Quinapril hydrochloride (Accupril)

>  <Catalog Number> (499)
S2581

>  <Synonyms> (499)
N/A

>  <Target> (499)
RAAS

>  <Form> (499)
Hydrochloride

>  <URL> (499)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

>  <CAS Number> (499)
82586-55-8

>  <ALogP> (499)
1.038

>  <HBA_Count> (499)
4

>  <HBD_Count> (499)
1

>  <Num_RotatableBonds> (499)
10

>  <Name> (499)
Quinapril hydrochloride.cdx

$$$$
Scopine.cdx
csChFnd80/12291617462D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.1048    2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (500)
934

>  <Formula> (500)
C8H13NO2

>  <MolWeight> (500)
155.19432

>  <Item Name> (500)
Scopine

>  <Catalog Number> (500)
S2545

>  <Synonyms> (500)
N/A

>  <Target> (500)
Others

>  <Form> (500)
Free Base

>  <URL> (500)
http://www.selleckchem.com/products/scopine.html

>  <CAS Number> (500)
498-45-3

>  <ALogP> (500)
-0.627

>  <HBA_Count> (500)
1

>  <HBD_Count> (500)
1

>  <Num_RotatableBonds> (500)
0

>  <Name> (500)
Scopine.cdx

$$$$
Captopril.cdx
csChFnd80/12291617462D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (501)
936

>  <Formula> (501)
C9H15NO3S

>  <MolWeight> (501)
217.2853

>  <Item Name> (501)
Captopril (Capoten)

>  <Catalog Number> (501)
S2051

>  <Synonyms> (501)
N/A

>  <Target> (501)
RAAS

>  <Form> (501)
Free Base

>  <URL> (501)
http://www.selleckchem.com/products/captopril-capoten.html

>  <CAS Number> (501)
62571-86-2

>  <ALogP> (501)
0.667

>  <HBA_Count> (501)
2

>  <HBD_Count> (501)
0

>  <Num_RotatableBonds> (501)
3

>  <Name> (501)
Captopril.cdx

$$$$
Gimeracil.cdx
csChFnd80/12291617462D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (502)
941

>  <Formula> (502)
C5H4ClNO2

>  <MolWeight> (502)
145.54376

>  <Item Name> (502)
Gimeracil

>  <Catalog Number> (502)
S2055

>  <Synonyms> (502)
N/A

>  <Target> (502)
Dehydrogenase

>  <Form> (502)
Free Base

>  <URL> (502)
http://www.selleckchem.com/products/gimeracil.html

>  <CAS Number> (502)
103766-25-2

>  <ALogP> (502)
-0.493

>  <HBA_Count> (502)
1

>  <HBD_Count> (502)
2

>  <Num_RotatableBonds> (502)
0

>  <Name> (502)
Gimeracil.cdx

$$$$
Lornoxicam.cdx
csChFnd80/12291617462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    3.7451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0282    2.6124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  2  9  1  0  0  0  0
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 13  2  2  0  0  0  0
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 14 15  2  0  0  0  0
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  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
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 19  1  1  0  0  0  0
 15 21  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  2  0  0  0  0
M  END
>  <Mol_ID> (503)
942

>  <Formula> (503)
C13H10ClN3O4S2

>  <MolWeight> (503)
371.8192

>  <Item Name> (503)
Lornoxicam (Xefo)

>  <Catalog Number> (503)
S2047

>  <Synonyms> (503)
N/A

>  <Target> (503)
Others

>  <Form> (503)
Free Base

>  <URL> (503)
http://www.selleckchem.com/products/lornoxicam-xefo.html

>  <CAS Number> (503)
70374-39-9

>  <ALogP> (503)
0.913

>  <HBA_Count> (503)
4

>  <HBD_Count> (503)
2

>  <Num_RotatableBonds> (503)
2

>  <Name> (503)
Lornoxicam.cdx

$$$$
Memantine HCl.cdx
csChFnd80/12291617462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (504)
943

>  <Formula> (504)
C12H22ClN

>  <MolWeight> (504)
215.76278

>  <Item Name> (504)
Memantine hydrochloride (Namenda)

>  <Catalog Number> (504)
S2043

>  <Synonyms> (504)
N/A

>  <Target> (504)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (504)
Hydrochloride

>  <URL> (504)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

>  <CAS Number> (504)
41100-52-1

>  <ALogP> (504)
2.289

>  <HBA_Count> (504)
0

>  <HBD_Count> (504)
1

>  <Num_RotatableBonds> (504)
0

>  <Name> (504)
Memantine HCl.cdx

$$$$
Metoprolol tartrate.cdx
csChFnd80/12291617462D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318    6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6903    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    6.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1152    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0  0  0  0
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 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (505)
944

>  <Formula> (505)
C34H56N2O12

>  <MolWeight> (505)
684.81464

>  <Item Name> (505)
Metoprolol tartrate

>  <Catalog Number> (505)
S1856

>  <Synonyms> (505)
N/A

>  <Target> (505)
Adrenergic Receptor

>  <Form> (505)
Tartrate

>  <URL> (505)
http://www.selleckchem.com/products/metoprolol-tartrate.html

>  <CAS Number> (505)
392-17-7

>  <ALogP> (505)
-3.559

>  <HBA_Count> (505)
6

>  <HBD_Count> (505)
6

>  <Num_RotatableBonds> (505)
21

>  <Name> (505)
Metoprolol tartrate.cdx

$$$$
Nimesulide.cdx
csChFnd80/12291617462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (506)
945

>  <Formula> (506)
C13H12N2O5S

>  <MolWeight> (506)
308.30978

>  <Item Name> (506)
Nimesulide

>  <Catalog Number> (506)
S2040

>  <Synonyms> (506)
N/A

>  <Target> (506)
Others

>  <Form> (506)
Free Base

>  <URL> (506)
http://www.selleckchem.com/products/nimesulide.html

>  <CAS Number> (506)
51803-78-2

>  <ALogP> (506)
2.195

>  <HBA_Count> (506)
3

>  <HBD_Count> (506)
1

>  <Num_RotatableBonds> (506)
5

>  <Name> (506)
Nimesulide.cdx

$$$$
Orphenadrine citrate.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (507)
947

>  <Formula> (507)
C24H31NO8

>  <MolWeight> (507)
461.50484

>  <Item Name> (507)
Orphenadrine citrate (Norflex)

>  <Catalog Number> (507)
S2054

>  <Synonyms> (507)
N/A

>  <Target> (507)
AChR

>  <Form> (507)
Citrate

>  <URL> (507)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

>  <CAS Number> (507)
4682-36-4

>  <ALogP> (507)
-0.483

>  <HBA_Count> (507)
4

>  <HBD_Count> (507)
0

>  <Num_RotatableBonds> (507)
11

>  <Name> (507)
Orphenadrine citrate.cdx

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (508)
949

>  <Formula> (508)
C19H21ClN2O3S

>  <MolWeight> (508)
392.89964

>  <Item Name> (508)
Pioglitazone hydrochloride (Actos)

>  <Catalog Number> (508)
S2046

>  <Synonyms> (508)
N/A

>  <Target> (508)
Others

>  <Form> (508)
Hydrochloride

>  <URL> (508)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

>  <CAS Number> (508)
112529-15-4

>  <ALogP> (508)
4.289

>  <HBA_Count> (508)
4

>  <HBD_Count> (508)
1

>  <Num_RotatableBonds> (508)
7

>  <Name> (508)
Pioglitazone hydrochloride.cdx

$$$$

csChFnd80/12291617462D

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GPR

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Hydrate

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c-Met

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AMG 458.cdx

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PHA-848125.cdx
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CDK

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Acetylcholine chloride.cdx
csChFnd80/12291617462D

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Acetylcholine chloride.cdx

$$$$
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M  END
>  <Mol_ID> (521)
969

>  <Formula> (521)
C25H30ClI2NO3

>  <MolWeight> (521)
681.77254

>  <Item Name> (521)
Amiodarone HCl

>  <Catalog Number> (521)
S1979

>  <Synonyms> (521)
N/A

>  <Target> (521)
Potassium Channel

>  <Form> (521)
Hydrochloride

>  <URL> (521)
http://www.selleckchem.com/products/amiodarone-hcl.html

>  <CAS Number> (521)
19774-82-4

>  <ALogP> (521)
7.62

>  <HBA_Count> (521)
3

>  <HBD_Count> (521)
0

>  <Num_RotatableBonds> (521)
11

>  <Name> (521)
Amiodarone hydrochloride.cdx

$$$$
KW-2478.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (522)
971

>  <Formula> (522)
C30H42N2O9

>  <MolWeight> (522)
574.66248

>  <Item Name> (522)
KW-2478

>  <Catalog Number> (522)
S2685

>  <Synonyms> (522)
N/A

>  <Target> (522)
HSP

>  <Form> (522)
Free Base

>  <URL> (522)
http://www.selleckchem.com/products/kw-2478.html

>  <CAS Number> (522)
819812-04-9

>  <ALogP> (522)
2.673

>  <HBA_Count> (522)
7

>  <HBD_Count> (522)
2

>  <Num_RotatableBonds> (522)
16

>  <Name> (522)
KW-2478.cdx

$$$$
3-Methyladenine.cdx
csChFnd80/12291617462D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (523)
972

>  <Formula> (523)
C6H7N5

>  <MolWeight> (523)
149.15328

>  <Item Name> (523)
3-Methyladenine (3-MA)

>  <Catalog Number> (523)
S2767

>  <Synonyms> (523)
3-MA

>  <Target> (523)
PI3K

>  <Form> (523)
Free Base

>  <URL> (523)
http://www.selleckchem.com/products/3-methyladenine.html

>  <CAS Number> (523)
5142-23-4

>  <ALogP> (523)
-0.236

>  <HBA_Count> (523)
3

>  <HBD_Count> (523)
1

>  <Num_RotatableBonds> (523)
0

>  <Name> (523)
3-Methyladenine.cdx

$$$$
ARQ-197.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (524)
973

>  <Formula> (524)
C23H19N3O2

>  <MolWeight> (524)
369.41586

>  <Item Name> (524)
ARQ 197 (Tivantinib)

>  <Catalog Number> (524)
S2753

>  <Synonyms> (524)
N/A

>  <Target> (524)
c-Met

>  <Form> (524)
Free Base

>  <URL> (524)
http://www.selleckchem.com/products/arq-197.html

>  <CAS Number> (524)
905854-02-6

>  <ALogP> (524)
3.52

>  <HBA_Count> (524)
2

>  <HBD_Count> (524)
2

>  <Num_RotatableBonds> (524)
2

>  <Name> (524)
ARQ-197.cdx

$$$$
BX-795.cdx
csChFnd80/12291617462D

 34 37  0  0  0  0  0  0  0  0999 V2000
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Proteasome

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CUDC-907

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S2759

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N/A

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HDAC, PI3K

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Free Base

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http://www.selleckchem.com/products/cudc-907.html

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1339928-25-4

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2.303

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1

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CUDC-907.cdx

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C27H33FN6O7

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Dovitinib Dilactic acid (TKI258 Dilactic aci

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CHIR-258 Dilactic acid

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Flt, FGFR, PDGFR, VEGFR, c-Kit

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Dilactic Acid

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http://www.selleckchem.com/products/dovitinib.html

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852433-84-2

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-2.038

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4

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5

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4

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AST-1306.cdx
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985

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AST-1306

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>  <Target> (535)
EGFR

>  <Form> (535)
Mesylate

>  <URL> (535)
http://www.selleckchem.com/products/ast-1306.html

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1050500-29-2

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4

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2

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8

>  <Name> (535)
AST-1306.cdx

$$$$
BMS265246.cdx
csChFnd80/12291617462D

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986

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C18H17F2N3O2

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CDK

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Free Base

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582315-72-8

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BMS265246.cdx

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Integrase

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TGF-beta/Smad

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694433-59-5

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SB505124.cdx

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MK-2461.cdx
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c-Met, FGFR, PDGFR

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Microtubule Associated

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Free Base

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31430-18-9

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Nocodazole.cdx

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EGFR, HER2

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csChFnd80/12291617462D

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Sodium Channel

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944261-79-4

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csChFnd80/12291617462D

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Others

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Laquinimod(ABR-215062).cdx

$$$$
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csChFnd80/12291617462D

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>  <Formula> (549)
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>  <MolWeight> (549)
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>  <Item Name> (549)
Tofacitinib (CP-690550, Tasocitinib)

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S2789

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Tasocitinib

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JAK

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CP-690550.cdx

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>  <Mol_ID> (550)
1001

>  <Formula> (550)
C26H25F9N2O4

>  <MolWeight> (550)
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>  <Item Name> (550)
Torcetrapib (CP-529414)

>  <Catalog Number> (550)
S2792

>  <Synonyms> (550)
N/A

>  <Target> (550)
CETP

>  <Form> (550)
Free Base

>  <URL> (550)
http://www.selleckchem.com/products/torcetrapib-cp-529414.html

>  <CAS Number> (550)
262352-17-0

>  <ALogP> (550)
7.345

>  <HBA_Count> (550)
4

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0

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Torcetrapib.cdx

$$$$
WP1066.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (551)
1002

>  <Formula> (551)
C17H14BrN3O

>  <MolWeight> (551)
356.21656

>  <Item Name> (551)
WP1066

>  <Catalog Number> (551)
S2796

>  <Synonyms> (551)
N/A

>  <Target> (551)
JAK

>  <Form> (551)
Free Base

>  <URL> (551)
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>  <CAS Number> (551)
857064-38-1

>  <ALogP> (551)
3.566

>  <HBA_Count> (551)
2

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1

>  <Num_RotatableBonds> (551)
4

>  <Name> (551)
WP1066.cdx

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (552)
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>  <Formula> (552)
C14H24N2O3

>  <MolWeight> (552)
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>  <Item Name> (552)
Ciclopirox ethanolamine

>  <Catalog Number> (552)
S3019

>  <Synonyms> (552)
N/A

>  <Target> (552)
ATPase

>  <Form> (552)
Ethanolamine

>  <URL> (552)
http://www.selleckchem.com/products/ciclopirox-ethanolamine.html

>  <CAS Number> (552)
41621-49-2

>  <ALogP> (552)
1.302

>  <HBA_Count> (552)
1

>  <HBD_Count> (552)
2

>  <Num_RotatableBonds> (552)
2

>  <Name> (552)
Ciclopirox ethanolamine.cdx

$$$$
Bufexamac.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (553)
1007

>  <Formula> (553)
C12H17NO3

>  <MolWeight> (553)
223.26828

>  <Item Name> (553)
Bufexamac

>  <Catalog Number> (553)
S3023

>  <Synonyms> (553)
N/A

>  <Target> (553)
HDAC

>  <Form> (553)
Free Base

>  <URL> (553)
http://www.selleckchem.com/products/bufexamac.html

>  <CAS Number> (553)
2438-72-4

>  <ALogP> (553)
2.191

>  <HBA_Count> (553)
2

>  <HBD_Count> (553)
1

>  <Num_RotatableBonds> (553)
6

>  <Name> (553)
Bufexamac.cdx

$$$$
Lamotrigine.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (554)
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>  <Formula> (554)
C9H7Cl2N5

>  <MolWeight> (554)
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>  <Item Name> (554)
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>  <Catalog Number> (554)
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>  <Synonyms> (554)
N/A

>  <Target> (554)
Sodium Channel

>  <Form> (554)
Free Base

>  <URL> (554)
http://www.selleckchem.com/products/lamotrigine.html

>  <CAS Number> (554)
84057-84-1

>  <ALogP> (554)
2.426

>  <HBA_Count> (554)
3

>  <HBD_Count> (554)
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>  <Num_RotatableBonds> (554)
1

>  <Name> (554)
Lamotrigine.cdx

$$$$
Piceatannol.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (555)
1010

>  <Formula> (555)
C14H12O4

>  <MolWeight> (555)
244.24268

>  <Item Name> (555)
Piceatannol

>  <Catalog Number> (555)
S3026

>  <Synonyms> (555)
N/A

>  <Target> (555)
Others

>  <Form> (555)
Free Base

>  <URL> (555)
http://www.selleckchem.com/products/piceatannol.html

>  <CAS Number> (555)
10083-24-6

>  <ALogP> (555)
2.848

>  <HBA_Count> (555)
0

>  <HBD_Count> (555)
4

>  <Num_RotatableBonds> (555)
2

>  <Name> (555)
Piceatannol.cdx

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (556)
1011

>  <Formula> (556)
C25H22N6O2

>  <MolWeight> (556)
438.48118

>  <Item Name> (556)
Sotrastaurin (AEB071)

>  <Catalog Number> (556)
S2791

>  <Synonyms> (556)
N/A

>  <Target> (556)
PKC

>  <Form> (556)
Free Base

>  <URL> (556)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

>  <CAS Number> (556)
425637-18-9

>  <ALogP> (556)
3.483

>  <HBA_Count> (556)
4

>  <HBD_Count> (556)
2

>  <Num_RotatableBonds> (556)
3

>  <Name> (556)
Sotrastaurin£¨AEB071£©.cdx

$$$$
VU 0357121.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (557)
1012

>  <Formula> (557)
C17H17F2NO2

>  <MolWeight> (557)
305.3191864

>  <Item Name> (557)
VU 0357121
VU 0357121
VU 0357121

>  <Catalog Number> (557)
S2795

>  <Synonyms> (557)
N/A

>  <Target> (557)
GluR

>  <Form> (557)
Free Base

>  <URL> (557)
http://www.selleckchem.com/products/vu-0357121.html

>  <CAS Number> (557)
433967-28-3

>  <ALogP> (557)
4.338

>  <HBA_Count> (557)
2

>  <HBD_Count> (557)
1

>  <Num_RotatableBonds> (557)
6

>  <Name> (557)
VU 0357121.cdx

$$$$
Lonafarnib.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (558)
1013

>  <Formula> (558)
C27H31Br2ClN4O2

>  <MolWeight> (558)
638.82164

>  <Item Name> (558)
Lonafarnib (SCH66336)

>  <Catalog Number> (558)
S2797

>  <Synonyms> (558)
N/A

>  <Target> (558)
Others

>  <Form> (558)
Free Base

>  <URL> (558)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

>  <CAS Number> (558)
193275-84-2

>  <ALogP> (558)
5.271

>  <HBA_Count> (558)
3

>  <HBD_Count> (558)
1

>  <Num_RotatableBonds> (558)
3

>  <Name> (558)
Lonafarnib.cdx

$$$$
Synephrine hydrochloride.cdx
csChFnd80/12291617462D

 13 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (559)
1015

>  <Formula> (559)
C9H14ClNO2

>  <MolWeight> (559)
203.66596

>  <Item Name> (559)
Synephrine HCl

>  <Catalog Number> (559)
S2438

>  <Synonyms> (559)
N/A

>  <Target> (559)
Others

>  <Form> (559)
Hydrochloride

>  <URL> (559)
http://www.selleckchem.com/products/synephrine-hcl.html

>  <CAS Number> (559)
5985-28-4

>  <ALogP> (559)
0.997

>  <HBA_Count> (559)
0

>  <HBD_Count> (559)
3

>  <Num_RotatableBonds> (559)
3

>  <Name> (559)
Synephrine hydrochloride.cdx

$$$$
Sirtinol.cdx
csChFnd80/12291617462D

 30 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (560)
1016

>  <Formula> (560)
C26H22N2O2

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394.46508

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Sirtinol

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S2804

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Sirtuin

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Free Base

>  <URL> (560)
http://www.selleckchem.com/products/sirtinol.html

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410536-97-9

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5.262

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2

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2

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5

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Sirtinol.cdx

$$$$
NVP-AEW541.cdx
csChFnd80/12291617462D

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1019

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C27H29N5O

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439.55206

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S1034

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AEW541

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IGF-1R

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Free Base

>  <URL> (561)
http://www.selleckchem.com/products/NVP-AEW541.html

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475489-16-8

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1

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NVP-AEW541.cdx

$$$$
Aminoglutethimide .cdx
csChFnd80/12291617462D

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>  <Mol_ID> (562)
1020

>  <Formula> (562)
C13H16N2O2

>  <MolWeight> (562)
232.27834

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Aminoglutethimide (Cytadren)

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S1672

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N/A

>  <Target> (562)
Aromatase

>  <Form> (562)
Free Base

>  <URL> (562)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

>  <CAS Number> (562)
125-84-8

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1.285

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2

>  <Name> (562)
Aminoglutethimide .cdx

$$$$
Atazanavir Sulfate.cdx
csChFnd80/12291617462D

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Atazanavir sulfate

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BMS-232632-05, Reyataz

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HIV Protease

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Sulfate

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229975-97-7

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Atazanavir Sulfate.cdx

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AZD4547.cdx
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FGFR

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Free Base

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1035270-39-3

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AZD4547.cdx

$$$$
GDC-0068.cdx
csChFnd80/12291617462D

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Akt

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GDC-0068.cdx

$$$$
GSK2118436.cdx
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Raf

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GSK2118436.cdx

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AG-879.cdx
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M  END
>  <Mol_ID> (571)
1031

>  <Formula> (571)
C24H26N6O2S

>  <MolWeight> (571)
462.56724

>  <Item Name> (571)
CEP33779

>  <Catalog Number> (571)
S2806

>  <Synonyms> (571)
N/A

>  <Target> (571)
JAK

>  <Form> (571)
Free Base

>  <URL> (571)
http://www.selleckchem.com/products/cep33779.html

>  <CAS Number> (571)
1257704-57-6

>  <ALogP> (571)
3.86

>  <HBA_Count> (571)
4

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1

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>  <Name> (571)
CEP33779.cdx

$$$$
CI994.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (572)
1032

>  <Formula> (572)
C15H15N3O2

>  <MolWeight> (572)
269.2985

>  <Item Name> (572)
CI994 (Tacedinaline)

>  <Catalog Number> (572)
S2818

>  <Synonyms> (572)
PD-123654

>  <Target> (572)
HDAC

>  <Form> (572)
Free Base

>  <URL> (572)
http://www.selleckchem.com/products/ci994-tacedinaline.html

>  <CAS Number> (572)
112522-64-2

>  <ALogP> (572)
0.988

>  <HBA_Count> (572)
2

>  <HBD_Count> (572)
3

>  <Num_RotatableBonds> (572)
3

>  <Name> (572)
CI994.cdx

$$$$
Pravastatin sodium.cdx
csChFnd80/12291617462D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (573)
1033

>  <Formula> (573)
C23H35NaO7

>  <MolWeight> (573)
446.50957

>  <Item Name> (573)
Pravastatin sodium

>  <Catalog Number> (573)
S3036

>  <Synonyms> (573)
Selektine

>  <Target> (573)
HMG-CoA Reductase

>  <Form> (573)
Free Base

>  <URL> (573)
http://www.selleckchem.com/products/pravastatin-pravachol.html

>  <CAS Number> (573)
81131-70-6

>  <ALogP> (573)
0.682

>  <HBA_Count> (573)
2

>  <HBD_Count> (573)
3

>  <Num_RotatableBonds> (573)
11

>  <Name> (573)
Pravastatin sodium.cdx

$$$$
Daunomycin HCL.cdx
csChFnd80/12291617462D

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (574)
1034

>  <Formula> (574)
C27H30ClNO10

>  <MolWeight> (574)
563.9808

>  <Item Name> (574)
Daunorubicin HCl (Daunomycin HCl)

>  <Catalog Number> (574)
S3035

>  <Synonyms> (574)
N/A

>  <Target> (574)
Telomerase

>  <Form> (574)
Hydrochloride

>  <URL> (574)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

>  <CAS Number> (574)
23541-50-6

>  <ALogP> (574)
1.01

>  <HBA_Count> (574)
6

>  <HBD_Count> (574)
4

>  <Num_RotatableBonds> (574)
4

>  <Name> (574)
Daunomycin HCL.cdx

$$$$
NVP-TAE226.cdx
csChFnd80/12291617462D

 33 36  0  0  0  0  0  0  0  0999 V2000
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http://www.selleckchem.com/products/LY2811376.html

>  <CAS Number> (579)
1194044-20-6

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1

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LY2811376.cdx

$$$$
Sodium valproate.cdx
csChFnd80/12291617462D

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1040

>  <Formula> (580)
C8H15NaO2

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166.19327

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Valproic acid sodium salt (Sodium valproate)

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S1168

>  <Synonyms> (580)
N/A

>  <Target> (580)
GABA Receptor, HDAC

>  <Form> (580)
Free Base

>  <URL> (580)
http://www.selleckchem.com/products/Sodium-valproate.html

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1069-66-5

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Thalidomide.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (581)
1041

>  <Formula> (581)
C13H10N2O4

>  <MolWeight> (581)
258.2295

>  <Item Name> (581)
Thalidomide

>  <Catalog Number> (581)
S1193

>  <Synonyms> (581)
Thalomid

>  <Target> (581)
Others

>  <Form> (581)
Free Base

>  <URL> (581)
http://www.selleckchem.com/products/Thalidomide.html

>  <CAS Number> (581)
50-35-1

>  <ALogP> (581)
0.097

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4

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1

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Thalidomide.cdx

$$$$
Finasteride.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (582)
1042

>  <Formula> (582)
C23H36N2O2

>  <MolWeight> (582)
372.54414

>  <Item Name> (582)
Finasteride

>  <Catalog Number> (582)
S1197

>  <Synonyms> (582)
N/A

>  <Target> (582)
5-alpha Reductase

>  <Form> (582)
Free Base

>  <URL> (582)
http://www.selleckchem.com/products/Finasteride.html

>  <CAS Number> (582)
98319-26-7

>  <ALogP> (582)
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Finasteride.cdx

$$$$
Rufinamide.cdx
csChFnd80/12291617462D

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1046

>  <Formula> (583)
C10H8F2N4O

>  <MolWeight> (583)
238.1935264

>  <Item Name> (583)
Rufinamide (Banzel)

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S1256

>  <Synonyms> (583)
Banzel

>  <Target> (583)
Sodium Channel

>  <Form> (583)
Free Base

>  <URL> (583)
http://www.selleckchem.com/products/Rufinamide.html

>  <CAS Number> (583)
106308-44-5

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Rufinamide.cdx

$$$$
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csChFnd80/12291617462D

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1048

>  <Formula> (584)
C14H22N2O

>  <MolWeight> (584)
234.33728

>  <Item Name> (584)
Lidocaine (Alphacaine)

>  <Catalog Number> (584)
S1357

>  <Synonyms> (584)
Alphacaine, Xylocaine, lignocaine

>  <Target> (584)
Histamine Receptor

>  <Form> (584)
Free Base

>  <URL> (584)
http://www.selleckchem.com/products/Lidocaine.html

>  <CAS Number> (584)
137-58-6

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csChFnd80/12291617462D

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1050

>  <Formula> (585)
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>  <Item Name> (585)
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>  <Target> (585)
Carbonic Anhydrase

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Free Base

>  <URL> (585)
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Tioxolone.cdx

$$$$
ADX47273.cdx
csChFnd80/12291617462D

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GluR

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ADX47273.cdx

$$$$
TPCA-1.cdx
csChFnd80/12291617462D

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IKK

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507475-17-4

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TPCA-1.cdx

$$$$
Entacapone.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (588)
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C14H15N3O5

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S3147

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>  <Target> (588)
Others

>  <Form> (588)
Free Base

>  <URL> (588)
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>  <CAS Number> (588)
130929-57-6

>  <ALogP> (588)
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1

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>  <Name> (588)
Entacapone.cdx

$$$$
Estradiol Valerate.cdx
csChFnd80/12291617462D

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Estradiol valerate

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N/A

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Estrogen/progestogen Receptor

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Free Base

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979-32-8

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Estradiol Valerate.cdx

$$$$
Benztropine mesylate.cdx
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 18 12  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (590)
1066

>  <Formula> (590)
C22H29NO4S

>  <MolWeight> (590)
403.53496

>  <Item Name> (590)
Benztropine mesylate

>  <Catalog Number> (590)
S3163

>  <Synonyms> (590)
N/A

>  <Target> (590)
Histamine Receptor

>  <Form> (590)
Mesylate

>  <URL> (590)
http://www.selleckchem.com/products/benztropine-mesylate.html

>  <CAS Number> (590)
132-17-2

>  <ALogP> (590)
3.461

>  <HBA_Count> (590)
1

>  <HBD_Count> (590)
0

>  <Num_RotatableBonds> (590)
4

>  <Name> (590)
Benztropine mesylate.cdx

$$$$
Brinzolamide.cdx
csChFnd80/12291617462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
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  1 14  2  0  0  0  0
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 16 17  1  0  0  0  0
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  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (591)
1068

>  <Formula> (591)
C12H21N3O5S3

>  <MolWeight> (591)
383.50724

>  <Item Name> (591)
Brinzolamide

>  <Catalog Number> (591)
S3178

>  <Synonyms> (591)
Azopt

>  <Target> (591)
Carbonic Anhydrase

>  <Form> (591)
Free Base

>  <URL> (591)
http://www.selleckchem.com/products/brinzolamide.html

>  <CAS Number> (591)
138890-62-7

>  <ALogP> (591)
-0.772

>  <HBA_Count> (591)
5

>  <HBD_Count> (591)
2

>  <Num_RotatableBonds> (591)
7

>  <Name> (591)
Brinzolamide.cdx

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/12291617462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7485    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
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 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (592)
1070

>  <Formula> (592)
C22H27BrN2O2S

>  <MolWeight> (592)
463.43098

>  <Item Name> (592)
Eletriptan HBr

>  <Catalog Number> (592)
S3180

>  <Synonyms> (592)
N/A

>  <Target> (592)
5-HT Receptor

>  <Form> (592)
HBr

>  <URL> (592)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

>  <CAS Number> (592)
177834-92-3

>  <ALogP> (592)
4.929

>  <HBA_Count> (592)
2

>  <HBD_Count> (592)
1

>  <Num_RotatableBonds> (592)
6

>  <Name> (592)
Eletriptan hydrobromide.cdx

$$$$
Flumequine.cdx
csChFnd80/12291617462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  2  0  0  0  0
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  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (593)
1071

>  <Formula> (593)
C14H12FNO3

>  <MolWeight> (593)
261.2483832

>  <Item Name> (593)
Flumequine

>  <Catalog Number> (593)
S3181

>  <Synonyms> (593)
N/A

>  <Target> (593)
Others

>  <Form> (593)
Free Base

>  <URL> (593)
http://www.selleckchem.com/products/flumequine.html

>  <CAS Number> (593)
42835-25-6

>  <ALogP> (593)
2.27

>  <HBA_Count> (593)
2

>  <HBD_Count> (593)
0

>  <Num_RotatableBonds> (593)
1

>  <Name> (593)
Flumequine.cdx

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/12291617462D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (594)
1073

>  <Formula> (594)
C21H26Cl2F3N3S

>  <MolWeight> (594)
480.4174496

>  <Item Name> (594)
Trifluoperazine 2HCl

>  <Catalog Number> (594)
S3201

>  <Synonyms> (594)
N/A

>  <Target> (594)
Others

>  <Form> (594)
2HCl

>  <URL> (594)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

>  <CAS Number> (594)
440-17-5

>  <ALogP> (594)
5.739

>  <HBA_Count> (594)
0

>  <HBD_Count> (594)
0

>  <Num_RotatableBonds> (594)
5

>  <Name> (594)
Trifluoperazine dihydrochloride.cdx

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/12291617462D

 14 13  0  0  0  0  0  0  0  0999 V2000
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  6 13  2  0  0  0  0
M  END
>  <Mol_ID> (595)
1075

>  <Formula> (595)
C9H12ClNO3

>  <MolWeight> (595)
217.64948

>  <Item Name> (595)
Adrenalone HCl

>  <Catalog Number> (595)
S3185

>  <Synonyms> (595)
N/A

>  <Target> (595)
Adrenergic Receptor

>  <Form> (595)
HCl

>  <URL> (595)
http://www.selleckchem.com/products/adrenalone-hcl.html

>  <CAS Number> (595)
62-13-5

>  <ALogP> (595)
0.938

>  <HBA_Count> (595)
1

>  <HBD_Count> (595)
3

>  <Num_RotatableBonds> (595)
3

>  <Name> (595)
Adrenalone hydrochloride.cdx

$$$$
Triflusal.cdx
csChFnd80/12291617462D

 17 17  0  0  0  0  0  0  0  0999 V2000
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 15 16  2  0  0  0  0
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 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (596)
1078

>  <Formula> (596)
C10H7F3O4

>  <MolWeight> (596)
248.1553896

>  <Item Name> (596)
Triflusal

>  <Catalog Number> (596)
S3200

>  <Synonyms> (596)
N/A

>  <Target> (596)
COX

>  <Form> (596)
Free Base

>  <URL> (596)
http://www.selleckchem.com/products/triflusal.html

>  <CAS Number> (596)
322-79-2

>  <ALogP> (596)
2.169

>  <HBA_Count> (596)
3

>  <HBD_Count> (596)
0

>  <Num_RotatableBonds> (596)
4

>  <Name> (596)
Triflusal.cdx

$$$$
AZD 6482.cdx
csChFnd80/12291617462D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (597)
1080

>  <Formula> (597)
C22H24N4O4

>  <MolWeight> (597)
408.45036

>  <Item Name> (597)
AZD6482

>  <Catalog Number> (597)
S1462

>  <Synonyms> (597)
N/A

>  <Target> (597)
PI3K

>  <Form> (597)
Free Base

>  <URL> (597)
http://www.selleckchem.com/products/azd6482.html

>  <CAS Number> (597)
1173900-33-8

>  <ALogP> (597)
2.003

>  <HBA_Count> (597)
4

>  <HBD_Count> (597)
1

>  <Num_RotatableBonds> (597)
5

>  <Name> (597)
AZD 6482.cdx

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/12291617462D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (598)
1081

>  <Formula> (598)
C22H19ClN6O2S

>  <MolWeight> (598)
466.94326

>  <Item Name> (598)
ARRY334543

>  <Catalog Number> (598)
S2755

>  <Synonyms> (598)
N/A

>  <Target> (598)
EGFR

>  <Form> (598)
Free Base

>  <URL> (598)
http://www.selleckchem.com/products/arry334543.html

>  <CAS Number> (598)
845272-21-1

>  <ALogP> (598)
4.577

>  <HBA_Count> (598)
6

>  <HBD_Count> (598)
2

>  <Num_RotatableBonds> (598)
7

>  <Name> (598)
Varlitinib(ARRY-334543).cdx

$$$$
Xylazine HCl.cdx
csChFnd80/12291617462D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (599)
1082

>  <Formula> (599)
C12H17ClN2S

>  <MolWeight> (599)
256.79478

>  <Item Name> (599)
Xylazine HCl

>  <Catalog Number> (599)
S2516

>  <Synonyms> (599)
N/A

>  <Target> (599)
Adrenergic Receptor

>  <Form> (599)
Hydrochloride

>  <URL> (599)
http://www.selleckchem.com/products/Xylazine(Rompun).html

>  <CAS Number> (599)
23076-35-9

>  <ALogP> (599)
3.647

>  <HBA_Count> (599)
1

>  <HBD_Count> (599)
1

>  <Num_RotatableBonds> (599)
2

>  <Name> (599)
Xylazine HCl.cdx

$$$$
Fexofenadine HCl.cdx
csChFnd80/12291617462D

 38 40  0  0  0  0  0  0  0  0999 V2000
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1084

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Histamine Receptor

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HCl

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Fexofenadine HCl.cdx

$$$$
Moclobemide.cdx
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MAO

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Free Base

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71320-77-9

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Moclobemide.cdx

$$$$
ARN-509.cdx
csChFnd80/12291617462D

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Adrenergic Receptor

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ARN-509.cdx

$$$$
carfilzomib(PR-171).cdx
csChFnd80/12291617462D

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COX

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VIOXX (rofecoxib).cdx

$$$$
BML-190.cdx
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C23H23ClN2O4

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Indomethacin Morpholinylamide

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Cannabinoid Receptor

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Semaxanib.cdx
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VEGFR

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Estrogen/progestogen Receptor

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Equol.cdx

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Cannabinoid Receptor

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AChR

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   22.9858    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1982    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4106    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4106   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3158    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
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  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 33  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (613)
1105

>  <Formula> (613)
C33H37F2N7O4

>  <MolWeight> (613)
633.6881864

>  <Item Name> (613)
Golvatinib (E7050)

>  <Catalog Number> (613)
S2859

>  <Synonyms> (613)
E7050

>  <Target> (613)
c-Met, VEGFR

>  <Form> (613)
Free Base

>  <URL> (613)
http://www.selleckchem.com/products/golvatinib-e7050.html

>  <CAS Number> (613)
928037-13-2

>  <ALogP> (613)
3.173

>  <HBA_Count> (613)
5

>  <HBD_Count> (613)
3

>  <Num_RotatableBonds> (613)
8

>  <Name> (613)
E7050.cdx

$$$$
WHI-P154.cdx
csChFnd80/12291617462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (614)
1107

>  <Formula> (614)
C16H14BrN3O3

>  <MolWeight> (614)
376.20466

>  <Item Name> (614)
WHI-P154

>  <Catalog Number> (614)
S2867

>  <Synonyms> (614)
N/A

>  <Target> (614)
JAK, EGFR

>  <Form> (614)
Free Base

>  <URL> (614)
http://www.selleckchem.com/products/whi-p154.html

>  <CAS Number> (614)
211555-04-3

>  <ALogP> (614)
3.95

>  <HBA_Count> (614)
4

>  <HBD_Count> (614)
2

>  <Num_RotatableBonds> (614)
4

>  <Name> (614)
WHI-P154.cdx

$$$$
Azelnidipine.cdx
csChFnd80/12291617462D

 43 47  0  0  0  0  0  0  0  0999 V2000
   10.2017    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8390    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9893    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8390    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
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  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 10  1  0  0  0  0
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 13 18  2  0  0  0  0
 19 20  2  0  0  0  0
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 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 32 37  2  0  0  0  0
 31 32  1  0  0  0  0
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 39 40  2  0  0  0  0
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 27 31  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (615)
1110

>  <Formula> (615)
C33H34N4O6

>  <MolWeight> (615)
582.64626

>  <Item Name> (615)
Azelnidipine

>  <Catalog Number> (615)
S3053

>  <Synonyms> (615)
N/A

>  <Target> (615)
Calcium Channel

>  <Form> (615)
Free Base

>  <URL> (615)
http://www.selleckchem.com/products/azelnidipine.html

>  <CAS Number> (615)
123524-52-7

>  <ALogP> (615)
4.941

>  <HBA_Count> (615)
4

>  <HBD_Count> (615)
2

>  <Num_RotatableBonds> (615)
11

>  <Name> (615)
Azelnidipine.cdx

$$$$
Solifenacin succinate.cdx
csChFnd80/12291617462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    6.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8666    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  1 14  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 13  1  6  0  0  0
 22 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (616)
1111

>  <Formula> (616)
C27H32N2O6

>  <MolWeight> (616)
480.55278

>  <Item Name> (616)
Solifenacin succinate

>  <Catalog Number> (616)
S3048

>  <Synonyms> (616)
N/A

>  <Target> (616)
AChR

>  <Form> (616)
Succinate

>  <URL> (616)
http://www.selleckchem.com/products/solifenacin-succinate.html

>  <CAS Number> (616)
242478-38-2

>  <ALogP> (616)
0.635

>  <HBA_Count> (616)
4

>  <HBD_Count> (616)
0

>  <Num_RotatableBonds> (616)
6

>  <Name> (616)
Solifenacin succinate.cdx

$$$$
Forskolin.cdx
csChFnd80/12291617462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
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  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
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 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (617)
1112

>  <Formula> (617)
C22H34O7

>  <MolWeight> (617)
410.50116

>  <Item Name> (617)
Forskolin

>  <Catalog Number> (617)
S2449

>  <Synonyms> (617)
Coleonol

>  <Target> (617)
cAMP

>  <Form> (617)
Free Base

>  <URL> (617)
http://www.selleckchem.com/products/forskolin.html

>  <CAS Number> (617)
66575-29-9

>  <ALogP> (617)
0.837

>  <HBA_Count> (617)
4

>  <HBD_Count> (617)
2

>  <Num_RotatableBonds> (617)
3

>  <Name> (617)
Forskolin.cdx

$$$$
Epinephrine HCl.cdx
csChFnd80/12291617462D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  6  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (618)
1116

>  <Formula> (618)
C9H14ClNO3

>  <MolWeight> (618)
219.66536

>  <Item Name> (618)
Epinephrine HCl (Adrenaline)

>  <Catalog Number> (618)
S3061

>  <Synonyms> (618)
N/A

>  <Target> (618)
Adrenergic Receptor

>  <Form> (618)
HCl

>  <URL> (618)
http://www.selleckchem.com/products/epinephrine-hcl-adrenaline.html

>  <CAS Number> (618)
55-31-2

>  <ALogP> (618)
0.754

>  <HBA_Count> (618)
0

>  <HBD_Count> (618)
4

>  <Num_RotatableBonds> (618)
3

>  <Name> (618)
Epinephrine HCl.cdx

$$$$
Naloxone HCL.cdx
csChFnd80/12291617462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    5.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    6.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    6.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3124    2.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    5.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    7.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    8.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2710    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
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 10  3  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  2  0  0  0  0
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  3 20  1  1  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
>  <Mol_ID> (619)
1119

>  <Formula> (619)
C19H22ClNO4

>  <MolWeight> (619)
363.83528

>  <Item Name> (619)
Naloxone HCl

>  <Catalog Number> (619)
S3066

>  <Synonyms> (619)
N/A

>  <Target> (619)
Opioid Receptor

>  <Form> (619)
HCl

>  <URL> (619)
http://www.selleckchem.com/products/naloxone-hcl.html

>  <CAS Number> (619)
357-08-4

>  <ALogP> (619)
1.835

>  <HBA_Count> (619)
2

>  <HBD_Count> (619)
1

>  <Num_RotatableBonds> (619)
2

>  <Name> (619)
Naloxone HCL.cdx

$$$$
Dexmedetomidine.cdx
csChFnd80/12291617462D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.3976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (620)
1122

>  <Formula> (620)
C13H16N2

>  <MolWeight> (620)
200.27954

>  <Item Name> (620)
Dexmedetomidine

>  <Catalog Number> (620)
S3075

>  <Synonyms> (620)
N/A

>  <Target> (620)
Adrenergic Receptor

>  <Form> (620)
Free Base

>  <URL> (620)
http://www.selleckchem.com/products/dexmedetomidine.html

>  <CAS Number> (620)
113775-47-6

>  <ALogP> (620)
2.996

>  <HBA_Count> (620)
1

>  <HBD_Count> (620)
1

>  <Num_RotatableBonds> (620)
2

>  <Name> (620)
Dexmedetomidine.cdx

$$$$
Gambogic acid.cdx
csChFnd80/12291617462D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (621)
1126

>  <Formula> (621)
C38H44O8

>  <MolWeight> (621)
628.75116

>  <Item Name> (621)
Gambogic Acid

>  <Catalog Number> (621)
S2448

>  <Synonyms> (621)
N/A

>  <Target> (621)
Others

>  <Form> (621)
Free Base

>  <URL> (621)
http://www.selleckchem.com/products/gambogic-acid.html

>  <CAS Number> (621)
2752-65-0

>  <ALogP> (621)
6.957

>  <HBA_Count> (621)
6

>  <HBD_Count> (621)
1

>  <Num_RotatableBonds> (621)
8

>  <Name> (621)
Gambogic acid.cdx

$$$$
etravirine (TMC125).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (622)
1128

>  <Formula> (622)
C20H15BrN6O

>  <MolWeight> (622)
435.2767

>  <Item Name> (622)
Etravirine (TMC125)

>  <Catalog Number> (622)
S3080

>  <Synonyms> (622)
N/A

>  <Target> (622)
Reverse Transcriptase

>  <Form> (622)
Free Base

>  <URL> (622)
http://www.selleckchem.com/products/etravirine-tmc125.html

>  <CAS Number> (622)
269055-15-4

>  <ALogP> (622)
5.492

>  <HBA_Count> (622)
3

>  <HBD_Count> (622)
2

>  <Num_RotatableBonds> (622)
4

>  <Name> (622)
etravirine (TMC125).cdx

$$$$
U-104.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (623)
1129

>  <Formula> (623)
C13H12FN3O3S

>  <MolWeight> (623)
309.3160832

>  <Item Name> (623)
U-104

>  <Catalog Number> (623)
S2866

>  <Synonyms> (623)
N/A

>  <Target> (623)
Carbonic Anhydrase

>  <Form> (623)
Free Base

>  <URL> (623)
http://www.selleckchem.com/products/u-104.html

>  <CAS Number> (623)
178606-66-1

>  <ALogP> (623)
1.433

>  <HBA_Count> (623)
3

>  <HBD_Count> (623)
3

>  <Num_RotatableBonds> (623)
3

>  <Name> (623)
U-104.cdx

$$$$
Rupatadine fumarate.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (624)
1132

>  <Formula> (624)
C30H30ClN3O4

>  <MolWeight> (624)
532.0299

>  <Item Name> (624)
Rupatadine Fumarate

>  <Catalog Number> (624)
S3052

>  <Synonyms> (624)
N/A

>  <Target> (624)
Histamine Receptor

>  <Form> (624)
Fumarate

>  <URL> (624)
http://www.selleckchem.com/products/rupatadine-fumarate.html

>  <CAS Number> (624)
182349-12-8

>  <ALogP> (624)
2.672

>  <HBA_Count> (624)
4

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0

>  <Num_RotatableBonds> (624)
4

>  <Name> (624)
Rupatadine fumarate.cdx

$$$$
GW4064.cdx
csChFnd80/12291617462D

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PHA-767491.cdx
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CDK

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hydrochloride

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767491.html

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IEM 1754 dihydrobroMide.cdx

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M  END
>  <Mol_ID> (630)
1144

>  <Formula> (630)
C28H29N5OS

>  <MolWeight> (630)
483.62776

>  <Item Name> (630)
IKK-16

>  <Catalog Number> (630)
S2882

>  <Synonyms> (630)
N/A

>  <Target> (630)
IKK

>  <Form> (630)
Free Base

>  <URL> (630)
http://www.selleckchem.com/products/ikk-16.html

>  <CAS Number> (630)
873225-46-8

>  <ALogP> (630)
5.208

>  <HBA_Count> (630)
3

>  <HBD_Count> (630)
1

>  <Num_RotatableBonds> (630)
5

>  <Name> (630)
IKK-16.cdx

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/12291617462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (631)
1145

>  <Formula> (631)
C18H21N5O2

>  <MolWeight> (631)
339.39164

>  <Item Name> (631)
Alogliptin£¨SYR-322£©

>  <Catalog Number> (631)
S2868

>  <Synonyms> (631)
N/A

>  <Target> (631)
DPP-4

>  <Form> (631)
Free Base

>  <URL> (631)
http://www.selleckchem.com/products/alogliptin-syr-322.html

>  <CAS Number> (631)
850649-61-5

>  <ALogP> (631)
1.271

>  <HBA_Count> (631)
2

>  <HBD_Count> (631)
1

>  <Num_RotatableBonds> (631)
3

>  <Name> (631)
Alogliptin(SYR-322).cdx

$$$$
Indacaterol Maleate.cdx
csChFnd80/12291617462D

 37 39  0  0  0  0  0  0  0  0999 V2000
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   17.1165    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (632)
1146

>  <Formula> (632)
C28H32N2O7

>  <MolWeight> (632)
508.56288

>  <Item Name> (632)
Indacaterol Maleate

>  <Catalog Number> (632)
S3083

>  <Synonyms> (632)
N/A

>  <Target> (632)
Adrenergic Receptor

>  <Form> (632)
Maleate

>  <URL> (632)
http://www.selleckchem.com/products/indacaterol-maleate.html

>  <CAS Number> (632)
753498-25-8

>  <ALogP> (632)
1.264

>  <HBA_Count> (632)
3

>  <HBD_Count> (632)
4

>  <Num_RotatableBonds> (632)
8

>  <Name> (632)
Indacaterol Maleate.cdx

$$$$
Betulinic acid.cdx
csChFnd80/12291617462D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (633)
1147

>  <Formula> (633)
C30H48O3

>  <MolWeight> (633)
456.70032

>  <Item Name> (633)
Betulinic acid

>  <Catalog Number> (633)
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S2843

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N/A

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S6 Kinase

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Free Base

>  <URL> (638)
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501437-28-1

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BI-D1870.cdx

$$$$
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1156

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C18H22N2O

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Tyrphostin 9 (SF 6847)

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Tyrphostin AG 17, Malonaben, NSC 242557, RG-50872

>  <Target> (639)
EGFR

>  <Form> (639)
Free Base

>  <URL> (639)
http://www.selleckchem.com/products/tyrphostin-9-sf-6847.html

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10537-47-0

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Tyrphostin AG 17.cdx

$$$$
ZM323881 HCl.cdx
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1157

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C22H19ClFN3O2

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>  <Item Name> (640)
ZM 323881 HCl

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S2896

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N/A

>  <Target> (640)
VEGFR

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HCl

>  <URL> (640)
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>  <CAS Number> (640)
193000-39-4

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5.876

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ZM323881 HCl.cdx

$$$$
ZM306416.cdx
csChFnd80/12291617462D

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1158

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C16H13ClFN3O2

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>  <Item Name> (641)
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VEGFR

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Free Base

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690206-97-4

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>  <Name> (641)
ZM306416.cdx

$$$$
S-Ruxolitinib.cdx
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1160

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JAK

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S-Ruxolitinib.cdx

$$$$
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  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (643)
1161

>  <Formula> (643)
C15H13ClFNO2

>  <MolWeight> (643)
293.7206232

>  <Item Name> (643)
Lumiracoxib (COX-189)

>  <Catalog Number> (643)
S2903

>  <Synonyms> (643)
N/A

>  <Target> (643)
COX

>  <Form> (643)
Free Base

>  <URL> (643)
http://www.selleckchem.com/products/lumiracoxib-cox-189.html

>  <CAS Number> (643)
220991-20-8

>  <ALogP> (643)
4.4

>  <HBA_Count> (643)
1

>  <HBD_Count> (643)
1

>  <Num_RotatableBonds> (643)
4

>  <Name> (643)
Lumiracoxib.cdx

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/12291617462D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (644)
1164

>  <Formula> (644)
C23H27Cl2N3O2

>  <MolWeight> (644)
448.38538

>  <Item Name> (644)
Aripiprazole (Abilify)

>  <Catalog Number> (644)
S1975

>  <Synonyms> (644)
N/A

>  <Target> (644)
5-HT Receptor

>  <Form> (644)
Free Base

>  <URL> (644)
http://www.selleckchem.com/products/aripiprazole-abilify.html

>  <CAS Number> (644)
129722-12-9

>  <ALogP> (644)
4.998

>  <HBA_Count> (644)
2

>  <HBD_Count> (644)
1

>  <Num_RotatableBonds> (644)
7

>  <Name> (644)
ABILIFY (aripiprazole).cdx

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/12291617462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 21 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (645)
1165

>  <Formula> (645)
C18H20ClNOS

>  <MolWeight> (645)
333.8755

>  <Item Name> (645)
Duloxetine HCl (Cymbalta)

>  <Catalog Number> (645)
S2084

>  <Synonyms> (645)
N/A

>  <Target> (645)
5-HT Receptor

>  <Form> (645)
HCl

>  <URL> (645)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

>  <CAS Number> (645)
136434-34-9

>  <ALogP> (645)
4.228

>  <HBA_Count> (645)
1

>  <HBD_Count> (645)
1

>  <Num_RotatableBonds> (645)
6

>  <Name> (645)
Duloxetine hydrochloride.cdx

$$$$
Almotriptan malate.cdx
csChFnd80/12291617462D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (646)
1166

>  <Formula> (646)
C21H31N3O7S

>  <MolWeight> (646)
469.55174

>  <Item Name> (646)
Almotriptan malate (Axert)

>  <Catalog Number> (646)
S2096

>  <Synonyms> (646)
N/A

>  <Target> (646)
5-HT Receptor

>  <Form> (646)
Malate

>  <URL> (646)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

>  <CAS Number> (646)
181183-52-8

>  <ALogP> (646)
-1.943

>  <HBA_Count> (646)
4

>  <HBD_Count> (646)
2

>  <Num_RotatableBonds> (646)
9

>  <Name> (646)
Almotriptan malate.cdx

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/12291617462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (647)
1167

>  <Formula> (647)
C19H21ClFNO3

>  <MolWeight> (647)
365.8263432

>  <Item Name> (647)
Paroxetine HCl

>  <Catalog Number> (647)
S3005

>  <Synonyms> (647)
N/A

>  <Target> (647)
5-HT Receptor

>  <Form> (647)
HCl

>  <URL> (647)
http://www.selleckchem.com/products/paroxetine-hcl.html

>  <CAS Number> (647)
78246-49-8

>  <ALogP> (647)
3.611

>  <HBA_Count> (647)
3

>  <HBD_Count> (647)
1

>  <Num_RotatableBonds> (647)
4

>  <Name> (647)
Paroxetine hydrochloride.cdx

$$$$
Terazosin hydrochloride.cdx
csChFnd80/12291617462D

 31 31  0  0  0  0  0  0  0  0999 V2000
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   11.6545    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7083    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7083    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323    3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3060    1.1326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (648)
1168

>  <Formula> (648)
C19H30ClN5O6

>  <MolWeight> (648)
459.9244

>  <Item Name> (648)
Terazosin HCl (Hytrin)

>  <Catalog Number> (648)
S2059

>  <Synonyms> (648)
N/A

>  <Target> (648)
Adrenergic Receptor

>  <Form> (648)
HCl

>  <URL> (648)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

>  <CAS Number> (648)
70024-40-7

>  <ALogP> (648)
1.348

>  <HBA_Count> (648)
6

>  <HBD_Count> (648)
1

>  <Num_RotatableBonds> (648)
4

>  <Name> (648)
Terazosin hydrochloride.cdx

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/12291617462D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   17.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   19.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   19.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   14.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9632   11.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243   10.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   11.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3241    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611    5.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   10.8850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 23  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (649)
1169

>  <Formula> (649)
C27H37ClN2O5

>  <MolWeight> (649)
505.04608

>  <Item Name> (649)
Ivabradine HCl (Procoralan)

>  <Catalog Number> (649)
S2086

>  <Synonyms> (649)
N/A

>  <Target> (649)
Adrenergic Receptor

>  <Form> (649)
HCl

>  <URL> (649)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

>  <CAS Number> (649)
148849-67-6

>  <ALogP> (649)
3.753

>  <HBA_Count> (649)
5

>  <HBD_Count> (649)
0

>  <Num_RotatableBonds> (649)
10

>  <Name> (649)
Ivabradine hydrocloride.cdx

$$$$
Betaxolol.cdx
csChFnd80/12291617462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (650)
1170

>  <Formula> (650)
C18H29NO3

>  <MolWeight> (650)
307.42776

>  <Item Name> (650)
Betaxolol (Betoptic)

>  <Catalog Number> (650)
S2091

>  <Synonyms> (650)
N/A

>  <Target> (650)
Adrenergic Receptor

>  <Form> (650)
Free Base

>  <URL> (650)
http://www.selleckchem.com/products/betaxolol-betoptic.html

>  <CAS Number> (650)
659-18-7

>  <ALogP> (650)
2.577

>  <HBA_Count> (650)
2

>  <HBD_Count> (650)
2

>  <Num_RotatableBonds> (650)
11

>  <Name> (650)
Betaxolol.cdx

$$$$
Detomidine hydrochloride.cdx
csChFnd80/12291617462D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
M  END
>  <Mol_ID> (651)
1171

>  <Formula> (651)
C12H15ClN2

>  <MolWeight> (651)
222.7139

>  <Item Name> (651)
Detomidine HCl

>  <Catalog Number> (651)
S2092

>  <Synonyms> (651)
N/A

>  <Target> (651)
Adrenergic Receptor

>  <Form> (651)
HCl

>  <URL> (651)
http://www.selleckchem.com/products/detomidine-hcl.html

>  <CAS Number> (651)
90038-01-0

>  <ALogP> (651)
3.053

>  <HBA_Count> (651)
1

>  <HBD_Count> (651)
1

>  <Num_RotatableBonds> (651)
2

>  <Name> (651)
Detomidine hydrochloride.cdx

$$$$
Cisatracurium besylate.cdx
csChFnd80/12291617462D

 87 92  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580   10.6896    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (652)
1172

>  <Formula> (652)
C65H82N2O18S2

>  <MolWeight> (652)
1243.47918

>  <Item Name> (652)
Cisatracurium besylate (Nimbex)

>  <Catalog Number> (652)
S2113

>  <Synonyms> (652)
N/A

>  <Target> (652)
Adrenergic Receptor

>  <Form> (652)
Besylate

>  <URL> (652)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

>  <CAS Number> (652)
96946-42-8

>  <ALogP> (652)
3.646

>  <HBA_Count> (652)
12

>  <HBD_Count> (652)
0

>  <Num_RotatableBonds> (652)
28

>  <Name> (652)
Cisatracurium besylate.cdx

$$$$
Trimebutine.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (653)
1174

>  <Formula> (653)
C22H29NO5

>  <MolWeight> (653)
387.46936

>  <Item Name> (653)
Trimebutine

>  <Catalog Number> (653)
S2085

>  <Synonyms> (653)
N/A

>  <Target> (653)
Opioid Receptor

>  <Form> (653)
Free Base

>  <URL> (653)
http://www.selleckchem.com/products/trimebutine.html

>  <CAS Number> (653)
39133-31-8

>  <ALogP> (653)
4.115

>  <HBA_Count> (653)
5

>  <HBD_Count> (653)
0

>  <Num_RotatableBonds> (653)
10

>  <Name> (653)
Trimebutine.cdx

$$$$
PF477736.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (654)
1176

>  <Formula> (654)
C22H25N7O2

>  <MolWeight> (654)
419.4796

>  <Item Name> (654)
PF 477736

>  <Catalog Number> (654)
S2904

>  <Synonyms> (654)
PF-00477736

>  <Target> (654)
Chk

>  <Form> (654)
Free Base

>  <URL> (654)
http://www.selleckchem.com/products/pf-477736.html

>  <CAS Number> (654)
952021-60-2

>  <ALogP> (654)
2.089

>  <HBA_Count> (654)
4

>  <HBD_Count> (654)
4

>  <Num_RotatableBonds> (654)
4

>  <Name> (654)
PF477736.cdx

$$$$
Go 6983.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (663)
1193

>  <Formula> (663)
C19H25F3N2O6

>  <MolWeight> (663)
434.4068096

>  <Item Name> (663)
Fluvoxamine maleate

>  <Catalog Number> (663)
S1336

>  <Synonyms> (663)
Luvox

>  <Target> (663)
5-HT Receptor

>  <Form> (663)
Maleate

>  <URL> (663)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

>  <CAS Number> (663)
61718-82-9

>  <ALogP> (663)
0.111

>  <HBA_Count> (663)
5

>  <HBD_Count> (663)
1

>  <Num_RotatableBonds> (663)
12

>  <Name> (663)
Fluvoxamine maleate.cdx

$$$$
Oxcarbazepine.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (664)
1194

>  <Formula> (664)
C15H12N2O2

>  <MolWeight> (664)
252.26798

>  <Item Name> (664)
Oxcarbazepine

>  <Catalog Number> (664)
S1391

>  <Synonyms> (664)
Trileptal

>  <Target> (664)
Sodium Channel

>  <Form> (664)
Free Base

>  <URL> (664)
http://www.selleckchem.com/products/Oxcarbazepine.html

>  <CAS Number> (664)
28721-07-5

>  <ALogP> (664)
2.131

>  <HBA_Count> (664)
2

>  <HBD_Count> (664)
1

>  <Num_RotatableBonds> (664)
0

>  <Name> (664)
Oxcarbazepine.cdx

$$$$
H-89.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (665)
1195

>  <Formula> (665)
C20H22BrCl2N3O2S

>  <MolWeight> (665)
519.28258

>  <Item Name> (665)
H 89 2HCl

>  <Catalog Number> (665)
S1582

>  <Synonyms> (665)
N/A

>  <Target> (665)
S6 Kinase

>  <Form> (665)
2HCl

>  <URL> (665)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

>  <CAS Number> (665)
130964-39-5

>  <ALogP> (665)
3.665

>  <HBA_Count> (665)
3

>  <HBD_Count> (665)
2

>  <Num_RotatableBonds> (665)
8

>  <Name> (665)
H-89.cdx

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (666)
1200

>  <Formula> (666)
C9H9Cl2N5S

>  <MolWeight> (666)
290.17226

>  <Item Name> (666)
Tizanidine HCl

>  <Catalog Number> (666)
S1437

>  <Synonyms> (666)
Zanaflex, Sirdalud

>  <Target> (666)
Adrenergic Receptor

>  <Form> (666)
HCl

>  <URL> (666)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

>  <CAS Number> (666)
64461-82-1

>  <ALogP> (666)
2.199

>  <HBA_Count> (666)
3

>  <HBD_Count> (666)
2

>  <Num_RotatableBonds> (666)
2

>  <Name> (666)
Tizanidine hydrochloride.cdx

$$$$
Linezolid.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (667)
1202

>  <Formula> (667)
C23H23N7O5

>  <MolWeight> (667)
477.47262

>  <Item Name> (667)
Pralatrexate(Folotyn)

>  <Catalog Number> (667)
S1497

>  <Synonyms> (667)
Folotyn

>  <Target> (667)
DHFR

>  <Form> (667)
Free Base

>  <URL> (667)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (667)
146464-95-1

>  <ALogP> (667)
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7

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>  <Name> (667)
Linezolid.cdx

$$$$

csChFnd80/12291617462D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.0158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    4.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    3.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    5.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    1.9235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    2.8448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    3.8852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    2.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    5.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3373    1.9207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (668)
1204

>  <Formula> (668)
C18H25N3O2

>  <MolWeight> (668)
315.41

>  <Item Name> (668)
Saxagliptin (BMS-477118,Onglyza)

>  <Catalog Number> (668)
S1540

>  <Synonyms> (668)
N/A

>  <Target> (668)
DPP-4

>  <Form> (668)
Free Base

>  <URL> (668)
http://www.selleckchem.com/products/Saxagliptin(Onglyza).html

>  <CAS Number> (668)
361442-04-8

>  <ALogP> (668)
0.275

>  <HBA_Count> (668)
1

>  <HBD_Count> (668)
1

>  <Num_RotatableBonds> (668)
2

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/12291617462D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.1504    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6248    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  8  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 12 25  1  0  0  0  0
 23 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
M  END
>  <Mol_ID> (669)
1214

>  <Formula> (669)
C26H28Cl2F2N2

>  <MolWeight> (669)
477.4167264

>  <Item Name> (669)
Flunarizine 2HCl

>  <Catalog Number> (669)
S2030

>  <Synonyms> (669)
N/A

>  <Target> (669)
Calcium Channel

>  <Form> (669)
2HCl

>  <URL> (669)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

>  <CAS Number> (669)
30484-77-6

>  <ALogP> (669)
6.699

>  <HBA_Count> (669)
0

>  <HBD_Count> (669)
0

>  <Num_RotatableBonds> (669)
6

>  <Name> (669)
Flunarizine dihydrochloride.cdx

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/12291617462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (670)
1218

>  <Formula> (670)
C24H36O5

>  <MolWeight> (670)
404.53964

>  <Item Name> (670)
Lovastatin (Mevacor)

>  <Catalog Number> (670)
S2061

>  <Synonyms> (670)
N/A

>  <Target> (670)
HMG-CoA Reductase

>  <Form> (670)
Free Base

>  <URL> (670)
http://www.selleckchem.com/products/lovastatin-mevacor.html

>  <CAS Number> (670)
75330-75-5

>  <ALogP> (670)
4.218

>  <HBA_Count> (670)
4

>  <HBD_Count> (670)
1

>  <Num_RotatableBonds> (670)
7

>  <Name> (670)
ADENOSINE (adenosine).cdx

$$$$
Atorvastatin calcium.cdx
csChFnd80/12291617462D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   22.8358   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4692    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8489    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0901    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3922    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3822    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7344    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0968    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8770    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0511    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2985    3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3718    4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1976    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4726    2.3133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7322    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6012   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4701   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Atorvastatin calcium (Lipitor)

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N/A

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HMG-CoA Reductase

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Calcium

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http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

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134523-03-8

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Atorvastatin calcium.cdx

$$$$
Moexipril hydrochloride.cdx
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>  <Formula> (672)
C27H35ClN2O7

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>  <Item Name> (672)
Moexipril HCl

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S2079

>  <Synonyms> (672)
N/A

>  <Target> (672)
RAAS

>  <Form> (672)
HCl

>  <URL> (672)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

>  <CAS Number> (672)
82586-52-5

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Moexipril hydrochloride.cdx

$$$$
Cleviprex.cdx
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C21H23Cl2NO6

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>  <Item Name> (673)
Cleviprex (Clevidipine)

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N/A

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Calcium Channel

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Free Base

>  <URL> (673)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

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167221-71-8

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Cleviprex.cdx

$$$$
Rivastigmine tartrate.cdx
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   17.8299    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0423    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0423    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 23 25  2  0  0  0  0
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 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
M  END
>  <Mol_ID> (674)
1231

>  <Formula> (674)
C18H28N2O8

>  <MolWeight> (674)
400.42352

>  <Item Name> (674)
Rivastigmine tartrate (Exelon)

>  <Catalog Number> (674)
S2087

>  <Synonyms> (674)
N/A

>  <Target> (674)
AChR

>  <Form> (674)
Tartrate

>  <URL> (674)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

>  <CAS Number> (674)
129101-54-8

>  <ALogP> (674)
-2.099

>  <HBA_Count> (674)
4

>  <HBD_Count> (674)
2

>  <Num_RotatableBonds> (674)
8

>  <Name> (674)
Rivastigmine tartrate.cdx

$$$$
Temocapril hydrochloride.cdx
csChFnd80/12291617462D

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    0.0000    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 16  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (675)
1235

>  <Formula> (675)
C23H29ClN2O5S2

>  <MolWeight> (675)
513.06976

>  <Item Name> (675)
Temocapril HCl

>  <Catalog Number> (675)
S2099

>  <Synonyms> (675)
N/A

>  <Target> (675)
RAAS

>  <Form> (675)
HCl

>  <URL> (675)
http://www.selleckchem.com/products/temocapril-hcl.html

>  <CAS Number> (675)
110221-44-8

>  <ALogP> (675)
0.787

>  <HBA_Count> (675)
4

>  <HBD_Count> (675)
1

>  <Num_RotatableBonds> (675)
11

>  <Name> (675)
Temocapril hydrochloride.cdx

$$$$
Gabexate mesylate.cdx
csChFnd80/12291617462D

 28 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (676)
1236

>  <Formula> (676)
C17H27N3O7S

>  <MolWeight> (676)
417.47718

>  <Item Name> (676)
Gabexate mesylate

>  <Catalog Number> (676)
S2101

>  <Synonyms> (676)
N/A

>  <Target> (676)
Proteasome

>  <Form> (676)
Mesylate

>  <URL> (676)
http://www.selleckchem.com/products/gabexate-mesylate.html

>  <CAS Number> (676)
56974-61-9

>  <ALogP> (676)
1.774

>  <HBA_Count> (676)
4

>  <HBD_Count> (676)
2

>  <Num_RotatableBonds> (676)
12

>  <Name> (676)
Gabexate mesylate.cdx

$$$$
Rasagiline mesylate.cdx
csChFnd80/12291617462D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (677)
1237

>  <Formula> (677)
C13H17NO3S

>  <MolWeight> (677)
267.34398

>  <Item Name> (677)
Rasagiline mesylate

>  <Catalog Number> (677)
S2102

>  <Synonyms> (677)
N/A

>  <Target> (677)
MAO

>  <Form> (677)
Mesylate

>  <URL> (677)
http://www.selleckchem.com/products/rasagiline-mesylate.html

>  <CAS Number> (677)
161735-79-1

>  <ALogP> (677)
2.705

>  <HBA_Count> (677)
0

>  <HBD_Count> (677)
1

>  <Num_RotatableBonds> (677)
2

>  <Name> (677)
Rasagiline mesylate.cdx

$$$$
Flunixin meglumine.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (678)
1238

>  <Formula> (678)
C21H28F3N3O7

>  <MolWeight> (678)
491.4581296

>  <Item Name> (678)
Flunixin meglumin

>  <Catalog Number> (678)
S2108

>  <Synonyms> (678)
N/A

>  <Target> (678)
COX

>  <Form> (678)
Meglumin

>  <URL> (678)
http://www.selleckchem.com/products/flunixin-meglumin.html

>  <CAS Number> (678)
42461-84-7

>  <ALogP> (678)
-1.676

>  <HBA_Count> (678)
2

>  <HBD_Count> (678)
7

>  <Num_RotatableBonds> (678)
10

>  <Name> (678)
Flunixin meglumine.cdx

$$$$
Imidapril.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (679)
1239

>  <Formula> (679)
C20H27N3O6

>  <MolWeight> (679)
405.44488

>  <Item Name> (679)
Imidapril (Tanatril)

>  <Catalog Number> (679)
S2109

>  <Synonyms> (679)
N/A

>  <Target> (679)
RAAS

>  <Form> (679)
Free Base

>  <URL> (679)
http://www.selleckchem.com/products/imidapril-tanatril.html

>  <CAS Number> (679)
89371-37-9

>  <ALogP> (679)
-1.197

>  <HBA_Count> (679)
5

>  <HBD_Count> (679)
1

>  <Num_RotatableBonds> (679)
10

>  <Name> (679)
Imidapril.cdx

$$$$

csChFnd80/12291617462D

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M  END
>  <Mol_ID> (680)
1242

>  <Formula> (680)
C44H76N4O10S2

>  <MolWeight> (680)
885.22504

>  <Item Name> (680)
Ibutilide fumarate

>  <Catalog Number> (680)
S2118

>  <Synonyms> (680)
N/A

>  <Target> (680)
Sodium Channel

>  <Form> (680)
Fumarate

>  <URL> (680)
http://www.selleckchem.com/products/ibutilide-fumarate.html

>  <CAS Number> (680)
122647-32-9

>  <ALogP> (680)
1.954

>  <HBA_Count> (680)
6

>  <HBD_Count> (680)
4

>  <Num_RotatableBonds> (680)
30

$$$$
Propafenone.cdx
csChFnd80/12291617462D

 25 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (681)
1249

>  <Formula> (681)
C21H27NO3

>  <MolWeight> (681)
341.44398

>  <Item Name> (681)
Propafenone (Rytmonorm)

>  <Catalog Number> (681)
S2500

>  <Synonyms> (681)
Rythmol SR, Rytmonorm

>  <Target> (681)
Sodium Channel

>  <Form> (681)
Free Base

>  <URL> (681)
http://www.selleckchem.com/products/Propafenone(Rytmonorm).html

>  <CAS Number> (681)
34183-22-7

>  <ALogP> (681)
3.673

>  <HBA_Count> (681)
2

>  <HBD_Count> (681)
2

>  <Num_RotatableBonds> (681)
11

>  <Name> (681)
Propafenone.cdx

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/12291617462D

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N/A

>  <Target> (682)
Calcium Channel

>  <Form> (682)
Free Base

>  <URL> (682)
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75530-68-6

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ARC029(Nilvadipine).cdx

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Zaltoprofen.cdx
csChFnd80/12291617462D

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C17H14O3S

>  <MolWeight> (683)
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Zaltoprofen

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N/A

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COX

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Free Base

>  <URL> (683)
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>  <CAS Number> (683)
74711-43-6

>  <ALogP> (683)
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>  <HBA_Count> (683)
2

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0

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>  <Name> (683)
Zaltoprofen.cdx

$$$$
Pazopanib.cdx
csChFnd80/12291617462D

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1258

>  <Formula> (684)
C21H23N7O2S

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Pazopanib

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S3012

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N/A

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VEGFR

>  <Form> (684)
Free Base

>  <URL> (684)
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444731-52-6

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Pazopanib.cdx

$$$$
aspirin.cdx
csChFnd80/12291617462D

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C9H8O4

>  <MolWeight> (685)
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>  <Item Name> (685)
Aspirin (Acetylsalicylic acid)

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N/A

>  <Target> (685)
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Free Base

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50-78-2

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>  <Name> (685)
aspirin.cdx

$$$$
Niflumic acid.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (686)
1261

>  <Formula> (686)
C13H9F3N2O2

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>  <Item Name> (686)
Niflumic acid

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S3018

>  <Synonyms> (686)
N/A

>  <Target> (686)
GABA Receptor

>  <Form> (686)
Free Base

>  <URL> (686)
http://www.selleckchem.com/products/niflumic-acid.html

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4394-00-7

>  <ALogP> (686)
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>  <Name> (686)
Niflumic acid.cdx

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/12291617462D

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  5  8  2  0  0  0  0
M  END
>  <Mol_ID> (687)
1262

>  <Formula> (687)
C11H6F3NO2S

>  <MolWeight> (687)
273.2310496

>  <Item Name> (687)
SMI-4a

>  <Catalog Number> (687)
S8005

>  <Synonyms> (687)
N/A

>  <Target> (687)
Pim

>  <Form> (687)
Free Base

>  <URL> (687)
http://www.selleckchem.com/products/smi-4a.html

>  <CAS Number> (687)
438190-29-5

>  <ALogP> (687)
2.884

>  <HBA_Count> (687)
2

>  <HBD_Count> (687)
1

>  <Num_RotatableBonds> (687)
2

>  <Name> (687)
pim inhibitor I(SMI-4a).cdx

$$$$
BIX01294 3HCl.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (688)
1263

>  <Formula> (688)
C28H41Cl3N6O2

>  <MolWeight> (688)
600.02314

>  <Item Name> (688)
BIX01294

>  <Catalog Number> (688)
S8006

>  <Synonyms> (688)
N/A

>  <Target> (688)
Methyltransferase

>  <Form> (688)
HCl

>  <URL> (688)
http://www.selleckchem.com/products/bix-01294.html

>  <CAS Number> (688)
1392399-03-9

>  <ALogP> (688)
5.246

>  <HBA_Count> (688)
4

>  <HBD_Count> (688)
1

>  <Num_RotatableBonds> (688)
7

>  <Name> (688)
BIX01294 3HCl.cdx

$$$$
VE-821.cdx
csChFnd80/12291617462D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (689)
1264

>  <Formula> (689)
C18H16N4O3S

>  <MolWeight> (689)
368.40964

>  <Item Name> (689)
VE-821

>  <Catalog Number> (689)
S8007

>  <Synonyms> (689)
N/A

>  <Target> (689)
ATM/ATR

>  <Form> (689)
Free Base

>  <URL> (689)
http://www.selleckchem.com/products/ve-821.html

>  <CAS Number> (689)
1232410-49-9

>  <ALogP> (689)
2.007

>  <HBA_Count> (689)
5

>  <HBD_Count> (689)
2

>  <Num_RotatableBonds> (689)
4

>  <Name> (689)
VE-821.cdx

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (690)
1265

>  <Formula> (690)
C25H35N3O6S

>  <MolWeight> (690)
505.6269

>  <Item Name> (690)
Amprenavir (Agenerase)

>  <Catalog Number> (690)
S1639

>  <Synonyms> (690)
Agenerase

>  <Target> (690)
HIV Protease

>  <Form> (690)
Free Base

>  <URL> (690)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

>  <CAS Number> (690)
161814-49-9

>  <ALogP> (690)
2.429

>  <HBA_Count> (690)
5

>  <HBD_Count> (690)
3

>  <Num_RotatableBonds> (690)
12

>  <Name> (690)
AGENERASE (amprenavir).cdx

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/12291617462D

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   10.0561   10.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9671    8.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1795    7.7554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1795    6.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3919    5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6044    6.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6044    7.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3919    8.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272    7.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8126    5.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 13 14  1  0  0  0  0
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 13 16  1  0  0  0  0
M  END
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1271

>  <Formula> (694)
C31H36F6N6O2

>  <MolWeight> (694)
638.6469592

>  <Item Name> (694)
Evacetrapib (LY2484595)

>  <Catalog Number> (694)
S2925

>  <Synonyms> (694)
N/A

>  <Target> (694)
CETP

>  <Form> (694)
Free Base

>  <URL> (694)
http://www.selleckchem.com/products/evacetrapib-ly2484595.html

>  <CAS Number> (694)
1186486-62-3

>  <ALogP> (694)
8.617

>  <HBA_Count> (694)
4

>  <HBD_Count> (694)
0

>  <Num_RotatableBonds> (694)
9

>  <Name> (694)
LY 2484595.cdx

$$$$
BAY 11-7082.cdx
csChFnd80/12291617462D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.1952    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    1.4193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    2.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0976    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7163    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1145    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131    2.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (695)
1272

>  <Formula> (695)
C10H9NO2S

>  <MolWeight> (695)
207.24896

>  <Item Name> (695)
BAY 11-7082 (BAY 11-7821)

>  <Catalog Number> (695)
S2913

>  <Synonyms> (695)
N/A

>  <Target> (695)
I¦ÊB/IKK

>  <Form> (695)
Free Base

>  <URL> (695)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

>  <CAS Number> (695)
19542-67-7

>  <ALogP> (695)
1.721

>  <HBA_Count> (695)
2

>  <HBD_Count> (695)
0

>  <Num_RotatableBonds> (695)
2

>  <Name> (695)
BAY 11-7082.cdx

$$$$
Apoptosis Activator II.cdx
csChFnd80/12291617462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.7641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1641    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981    4.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5558    4.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8880    5.7501    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6127    3.0455    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
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  8 11  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (696)
1273

>  <Formula> (696)
C15H9Cl2NO2

>  <MolWeight> (696)
306.14346

>  <Item Name> (696)
Apoptosis Activator 2

>  <Catalog Number> (696)
S2927

>  <Synonyms> (696)
N/A

>  <Target> (696)
Caspase

>  <Form> (696)
Free Base

>  <URL> (696)
http://www.selleckchem.com/products/apoptosis-activator-2.html

>  <CAS Number> (696)
79183-19-0

>  <ALogP> (696)
3.788

>  <HBA_Count> (696)
2

>  <HBD_Count> (696)
0

>  <Num_RotatableBonds> (696)
2

>  <Name> (696)
Apoptosis Activator II.cdx

$$$$
GNF-2.cdx
csChFnd80/12291617462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7854    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5854    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3830    6.0538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4748    5.5389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912    4.1438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (697)
1274

>  <Formula> (697)
C18H13F3N4O2

>  <MolWeight> (697)
374.3166296

>  <Item Name> (697)
GNF-2

>  <Catalog Number> (697)
S2899

>  <Synonyms> (697)
N/A

>  <Target> (697)
Bcr-Abl

>  <Form> (697)
Free Base

>  <URL> (697)
http://www.selleckchem.com/products/gnf-2.html

>  <CAS Number> (697)
778270-11-4

>  <ALogP> (697)
5.209

>  <HBA_Count> (697)
4

>  <HBD_Count> (697)
2

>  <Num_RotatableBonds> (697)
6

>  <Name> (697)
GNF-2.cdx

$$$$
PQ 401.cdx
csChFnd80/12291617462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (698)
1275

>  <Formula> (698)
C18H16ClN3O2

>  <MolWeight> (698)
341.79154

>  <Item Name> (698)
PQ 401

>  <Catalog Number> (698)
S8003

>  <Synonyms> (698)
N/A

>  <Target> (698)
IGF-1R

>  <Form> (698)
Free Base

>  <URL> (698)
http://www.selleckchem.com/products/pq-401.html

>  <CAS Number> (698)
196868-63-0

>  <ALogP> (698)
3.639

>  <HBA_Count> (698)
3

>  <HBD_Count> (698)
2

>  <Num_RotatableBonds> (698)
3

>  <Name> (698)
PQ 401.cdx

$$$$
Tenovin-1.cdx
csChFnd80/12291617462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (699)
1276

>  <Formula> (699)
C20H23N3O2S

>  <MolWeight> (699)
369.48052

>  <Item Name> (699)
Tenovin-1

>  <Catalog Number> (699)
S8000

>  <Synonyms> (699)
N/A

>  <Target> (699)
p53

>  <Form> (699)
Free Base

>  <URL> (699)
http://www.selleckchem.com/products/tenovin-1.html

>  <CAS Number> (699)
380315-80-0

>  <ALogP> (699)
4.287

>  <HBA_Count> (699)
2

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3

>  <Num_RotatableBonds> (699)
6

>  <Name> (699)
Tenovin-1.cdx

$$$$
Pifithrin-¦Á.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (700)
1277

>  <Formula> (700)
C16H19BrN2OS

>  <MolWeight> (700)
367.30386

>  <Item Name> (700)
Pifithrin-¦Á

>  <Catalog Number> (700)
S2929

>  <Synonyms> (700)
N/A

>  <Target> (700)
p53

>  <Form> (700)
HBr

>  <URL> (700)
http://www.selleckchem.com/products/pifithrin-alpha.html

>  <CAS Number> (700)
63208-82-2

>  <ALogP> (700)
3.993

>  <HBA_Count> (700)
1

>  <HBD_Count> (700)
0

>  <Num_RotatableBonds> (700)
3

>  <Name> (700)
Pifithrin-¦Á.cdx

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (701)
1278

>  <Formula> (701)
C23H30ClN7O6

>  <MolWeight> (701)
535.9806

>  <Item Name> (701)
CGS 21680 HCl

>  <Catalog Number> (701)
S2153

>  <Synonyms> (701)
N/A

>  <Target> (701)
5-alpha Reductase

>  <Form> (701)
HCl

>  <URL> (701)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

>  <CAS Number> (701)
124431-80-7

>  <ALogP> (701)
0.911

>  <HBA_Count> (701)
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5

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CGS-21680 hydrochloride.cdx

$$$$
Epiandrosterone.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (702)
1279

>  <Formula> (702)
C19H30O2

>  <MolWeight> (702)
290.4403

>  <Item Name> (702)
Epiandrosterone (3¦Â-androsterone)

>  <Catalog Number> (702)
S2832

>  <Synonyms> (702)
N/A

>  <Target> (702)
Estrogen/progestogen Receptor

>  <Form> (702)
Free Base

>  <URL> (702)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

>  <CAS Number> (702)
481-29-8

>  <ALogP> (702)
3.588

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>  <Name> (702)
Epiandrosterone.cdx

$$$$
Arecoline hydrobromide.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (703)
1285

>  <Formula> (703)
C8H14BrNO2

>  <MolWeight> (703)
236.10626

>  <Item Name> (703)
Arecoline

>  <Catalog Number> (703)
S2614

>  <Synonyms> (703)
N/A

>  <Target> (703)
AChR

>  <Form> (703)
HBr

>  <URL> (703)
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IGF-1R

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N/A

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P450 (e.g. CYP17)

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Free Base

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1004316-88-4

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Cobicistat (GS-9350).cdx

$$$$
GW 5074.cdx
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1291

>  <Formula> (709)
C15H8Br2INO2

>  <MolWeight> (709)
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S2872

>  <Synonyms> (709)
N/A

>  <Target> (709)
Raf

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Free Base

>  <URL> (709)
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>  <CAS Number> (709)
220904-83-6

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GW 5074.cdx

$$$$
GW 9508.cdx
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>  <Mol_ID> (710)
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>  <Formula> (710)
C22H21NO3

>  <MolWeight> (710)
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S8014

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N/A

>  <Target> (710)
GPR

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Free Base

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885101-89-3

>  <ALogP> (710)
4.903

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2

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GW 9508.cdx

$$$$
TAK-438.cdx
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>  <MolWeight> (711)
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>  <Item Name> (711)
Vonoprazan Fumarate (TAK-438)

>  <Catalog Number> (711)
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>  <Synonyms> (711)
N/A

>  <Target> (711)
Potassium Channel

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Fumarate

>  <URL> (711)
http://www.selleckchem.com/products/tak-438.html

>  <CAS Number> (711)
1260141-27-2

>  <ALogP> (711)
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>  <Name> (711)
TAK-438.cdx

$$$$
Pergolide mesylate salt.cdx
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Pergolide mesylate

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N/A

>  <Target> (712)
Dopamine Receptor

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Mesylate

>  <URL> (712)
http://www.selleckchem.com/products/Pergolide-mesylate.html

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66104-23-2

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Pergolide mesylate salt.cdx

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AP26113.cdx
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ALK

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Free Base

>  <URL> (713)
http://www.selleckchem.com/products/ap26113.html

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1197958-12-5

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5.126

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2

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AP26113.cdx

$$$$
Lu AA21004(vortioxetine).cdx
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>  <Mol_ID> (714)
1296

>  <Formula> (714)
C18H23BrN2S

>  <MolWeight> (714)
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>  <Item Name> (714)
Vortioxetine (Lu AA21004) hydrobromide

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S8021

>  <Synonyms> (714)
N/A

>  <Target> (714)
5-HT Receptor

>  <Form> (714)
Hydrobromide

>  <URL> (714)
http://www.selleckchem.com/products/vortioxetine-lu-aa21004-hydrobromide.html

>  <CAS Number> (714)
960203-27-4

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Lu AA21004(vortioxetine).cdx

$$$$
GW 0742.cdx
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>  <Mol_ID> (715)
1297

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PPAR

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Free Base

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GW 0742.cdx

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AZD5363.cdx
csChFnd80/12291617462D

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Akt

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1143532-39-1

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N/A

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PDGFR

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Free Base

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>  <CAS Number> (717)
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AG-1296.cdx

$$$$
flt-3 inhibitor I(TCS 359).cdx
csChFnd80/12291617462D

 25 27  0  0  0  0  0  0  0  0999 V2000
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N/A

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FLT3

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301305-73-7

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>  <Name> (718)
flt-3 inhibitor I(TCS 359).cdx

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/12291617462D

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>  <MolWeight> (719)
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>  <Item Name> (719)
Cabozantinib malate

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>  <Synonyms> (719)
N/A

>  <Target> (719)
VEGFR

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>  <URL> (719)
http://www.selleckchem.com/products/cabozantinib-malate.html

>  <CAS Number> (719)
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>  <Name> (719)
Cabozantinib£¨XL-184) malate.cdx

$$$$
PF-04708671.cdx
csChFnd80/12291617462D

 28 31  0  0  0  0  0  0  0  0999 V2000
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PF-04708671

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S6 Kinase

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Free Base

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http://www.selleckchem.com/products/pf-4708671.html

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1255517-76-0

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PF-04708671.cdx

$$$$
PF-04981517.cdx
csChFnd80/12291617462D

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1304

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PF-04981517

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P450

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Free Base

>  <URL> (721)
http://www.selleckchem.com/products/pf-4981517.html

>  <CAS Number> (721)
1390637-82-7

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PF-04981517.cdx

$$$$
PF-04171426.cdx
csChFnd80/12291617462D

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UK-383367

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Procollagen C Proteinase

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http://www.selleckchem.com/products/uk-383367.html

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348622-88-8

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PF-04171426.cdx

$$$$
PF-05208749.cdx
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Bazedoxifene HCl

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PF-05208749 HCl

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Estrogen/progestin receptor

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Free Base

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csChFnd80/12291617462D

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Carbonic Anhydrase

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N/A

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NF-¦ÊB

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I¦ÊB/IKK

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Topoisomerase

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M  END
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1334

>  <Formula> (743)
C45H50ClN7O7S

>  <MolWeight> (743)
868.4392

>  <Item Name> (743)
Venetoclax (ABT-199, GDC-0199)

>  <Catalog Number> (743)
S8048

>  <Synonyms> (743)
N/A

>  <Target> (743)
Bcl-2

>  <Form> (743)
Free Base

>  <URL> (743)
http://www.selleckchem.com/products/abt-199.html

>  <CAS Number> (743)
1257044-40-8

>  <ALogP> (743)
7.94

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6

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3

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13

>  <Name> (743)
ABT-199.cdx

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (744)
1336

>  <Formula> (744)
C26H21N3O3

>  <MolWeight> (744)
423.46324

>  <Item Name> (744)
IWR-1-endo

>  <Catalog Number> (744)
S7086

>  <Synonyms> (744)
IWR-1

>  <Target> (744)
Wnt/beta-catenin

>  <Form> (744)
Free Base

>  <URL> (744)
http://www.selleckchem.com/products/iwr-1-endo.html

>  <CAS Number> (744)
1127442-82-3

>  <ALogP> (744)
3.075

>  <HBA_Count> (744)
4

>  <HBD_Count> (744)
1

>  <Num_RotatableBonds> (744)
3

>  <Name> (744)
IWR-1(endo-IWR 1).cdx

$$$$
EPZ-5676.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (745)
1337

>  <Formula> (745)
C30H42N8O3

>  <MolWeight> (745)
562.70628

>  <Item Name> (745)
EPZ-5676

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S7062

>  <Synonyms> (745)
N/A

>  <Target> (745)
Methyltransferase

>  <Form> (745)
Free Base

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   14.6956    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    6.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  7  1  1  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
  1 27  1  1  0  0  0
  3 28  1  1  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (749)
1347

>  <Formula> (749)
C23H27ClO7

>  <MolWeight> (749)
450.90928

>  <Item Name> (749)
Empagliflozin (BI10773)

>  <Catalog Number> (749)
S8022

>  <Synonyms> (749)
N/A

>  <Target> (749)
SGLT

>  <Form> (749)
Free Base

>  <URL> (749)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

>  <CAS Number> (749)
864070-44-0

>  <ALogP> (749)
1.839

>  <HBA_Count> (749)
3

>  <HBD_Count> (749)
4

>  <Num_RotatableBonds> (749)
6

>  <Name> (749)
Empagliflozin (BI10773).cdx

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/12291617462D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9656    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8369    2.2152    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.1326    4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.0165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
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  3  4  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11  6  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15  8  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (750)
1351

>  <Formula> (750)
C13H17ClN2

>  <MolWeight> (750)
236.74048

>  <Item Name> (750)
Tetrahydrozoline HCl

>  <Catalog Number> (750)
S4043

>  <Synonyms> (750)
N/A

>  <Target> (750)
Adrenergic Receptor

>  <Form> (750)
Free Base

>  <URL> (750)
http://www.selleckchem.com/products/tetrahydrozoline-hcl.html

>  <CAS Number> (750)
522-48-5

>  <ALogP> (750)
2.567

>  <HBA_Count> (750)
1

>  <HBD_Count> (750)
1

>  <Num_RotatableBonds> (750)
1

>  <Name> (750)
Tetrahydrozoline hydrochloride.cdx

$$$$
Dibucaine HCL.cdx
csChFnd80/12291617462D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4324    5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6335    7.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0076    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9307    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (751)
1353

>  <Formula> (751)
C20H30ClN3O2

>  <MolWeight> (751)
379.9241

>  <Item Name> (751)
Dibucaine (Cinchocaine) HCl

>  <Catalog Number> (751)
S4038

>  <Synonyms> (751)
N/A

>  <Target> (751)
Sodium Channel

>  <Form> (751)
Free Base

>  <URL> (751)
http://www.selleckchem.com/products/dibucaine-cinchocaine-hcl.html

>  <CAS Number> (751)
61-12-1

>  <ALogP> (751)
4.294

>  <HBA_Count> (751)
3

>  <HBD_Count> (751)
1

>  <Num_RotatableBonds> (751)
10

>  <Name> (751)
Dibucaine HCL.cdx

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/12291617462D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9664    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (752)
1354

>  <Formula> (752)
C21H27NO4S

>  <MolWeight> (752)
389.50838

>  <Item Name> (752)
Diphemanil Methylsulfate

>  <Catalog Number> (752)
S4034

>  <Synonyms> (752)
N/A

>  <Target> (752)
AChR

>  <Form> (752)
Methylsulfate

>  <URL> (752)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

>  <CAS Number> (752)
62-97-5

>  <ALogP> (752)
0.038

>  <HBA_Count> (752)
1

>  <HBD_Count> (752)
0

>  <Num_RotatableBonds> (752)
3

>  <Name> (752)
Diphemanil methylsulfate.cdx

$$$$
(+)-JQ1.cdx
csChFnd80/12291617462D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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 14  7  1  0  0  0  0
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 10 24  1  6  0  0  0
M  END
>  <Mol_ID> (753)
1357

>  <Formula> (753)
C23H25ClN4O2S

>  <MolWeight> (753)
456.9882

>  <Item Name> (753)
(+)-JQ1

>  <Catalog Number> (753)
S7110

>  <Synonyms> (753)
N/A

>  <Target> (753)
BET

>  <Form> (753)
Free Base

>  <URL> (753)
http://www.selleckchem.com/products/jq1.html

>  <CAS Number> (753)
1268524-70-4

>  <ALogP> (753)
4.953

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5

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0

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>  <Name> (753)
(+)-JQ1.cdx

$$$$
Desvenlafaxine.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (754)
1358

>  <Formula> (754)
C16H25NO2

>  <MolWeight> (754)
263.3752

>  <Item Name> (754)
Desvenlafaxine

>  <Catalog Number> (754)
S4113

>  <Synonyms> (754)
O-desmethylvenlafaxine

>  <Target> (754)
5-HT Receptor

>  <Form> (754)
Free Base

>  <URL> (754)
http://www.selleckchem.com/products/desvenlafaxine.html

>  <CAS Number> (754)
93413-62-8

>  <ALogP> (754)
2.796

>  <HBA_Count> (754)
0

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1

>  <Num_RotatableBonds> (754)
4

>  <Name> (754)
Desvenlafaxine.cdx

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (755)
1359

>  <Formula> (755)
C20H31NO6

>  <MolWeight> (755)
381.46324

>  <Item Name> (755)
Desvenlafaxine Succinate

>  <Catalog Number> (755)
S4112

>  <Synonyms> (755)
N/A

>  <Target> (755)
5-HT Receptor

>  <Form> (755)
Succinate

>  <URL> (755)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

>  <CAS Number> (755)
386750-22-7

>  <ALogP> (755)
-0.598

>  <HBA_Count> (755)
2

>  <HBD_Count> (755)
1

>  <Num_RotatableBonds> (755)
7

>  <Name> (755)
Desvenlafaxine succinate.cdx

$$$$
Estradiol benzoate.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (756)
1361

>  <Formula> (756)
C25H28O3

>  <MolWeight> (756)
376.48802

>  <Item Name> (756)
Estradiol Benzoate

>  <Catalog Number> (756)
S4110

>  <Synonyms> (756)
N/A

>  <Target> (756)
Others

>  <Form> (756)
Free Base

>  <URL> (756)
http://www.selleckchem.com/products/estradiol-benzoate.html

>  <CAS Number> (756)
50-50-0

>  <ALogP> (756)
5.512

>  <HBA_Count> (756)
2

>  <HBD_Count> (756)
1

>  <Num_RotatableBonds> (756)
3

>  <Name> (756)
Estradiol benzoate.cdx

$$$$
lorcaserin hydrochloride.cdx
csChFnd80/12291617462D

 14 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (757)
1362

>  <Formula> (757)
C11H15Cl2N

>  <MolWeight> (757)
232.1495

>  <Item Name> (757)
Lorcaserin HCl

>  <Catalog Number> (757)
S4109

>  <Synonyms> (757)
APD-356

>  <Target> (757)
5-HT Receptor

>  <Form> (757)
HCl

>  <URL> (757)
http://www.selleckchem.com/products/lorcaserin-hcl.html

>  <CAS Number> (757)
846589-98-8

>  <ALogP> (757)
3.129

>  <HBA_Count> (757)
0

>  <HBD_Count> (757)
1

>  <Num_RotatableBonds> (757)
0

>  <Name> (757)
lorcaserin hydrochloride.cdx

$$$$
GSK J4 HCL.cdx
csChFnd80/12291617462D

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>  <Formula> (758)
C24H28ClN5O2

>  <MolWeight> (758)
453.96442

>  <Item Name> (758)
GSK J4 HCl

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S7070

>  <Synonyms> (758)
N/A

>  <Target> (758)
Others

>  <Form> (758)
HCl

>  <URL> (758)
http://www.selleckchem.com/products/gsk-j4-hcl.html

>  <CAS Number> (758)
1373423-53-0(free base)

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GSK J4 HCL.cdx

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STATTIC.cdx
csChFnd80/12291617462D

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M  END
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1364

>  <Formula> (759)
C8H5NO4S

>  <MolWeight> (759)
211.1946

>  <Item Name> (759)
Stattic

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S7024

>  <Synonyms> (759)
N/A

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STAT

>  <Form> (759)
Free Base

>  <URL> (759)
http://www.selleckchem.com/products/stattic.html

>  <CAS Number> (759)
19983-44-9

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0.939

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2

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0

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>  <Name> (759)
STATTIC.cdx

$$$$
Tariquidar.cdx
csChFnd80/12291617462D

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1365

>  <Formula> (760)
C38H38N4O6

>  <MolWeight> (760)
646.73152

>  <Item Name> (760)
Tariquidar

>  <Catalog Number> (760)
S8028

>  <Synonyms> (760)
N/A

>  <Target> (760)
P-gp

>  <Form> (760)
Free Base

>  <URL> (760)
http://www.selleckchem.com/products/tariquidar.html

>  <CAS Number> (760)
206873-63-4

>  <ALogP> (760)
5.573

>  <HBA_Count> (760)
7

>  <HBD_Count> (760)
2

>  <Num_RotatableBonds> (760)
11

>  <Name> (760)
Tariquidar.cdx

$$$$
WY 14643.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (761)
1366

>  <Formula> (761)
C14H14ClN3O2S

>  <MolWeight> (761)
323.79786

>  <Item Name> (761)
WY 14643 (Pirinixic Acid)

>  <Catalog Number> (761)
S8029

>  <Synonyms> (761)
N/A

>  <Target> (761)
PPAR

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Free Base

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50892-23-4

>  <ALogP> (761)
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>  <Name> (761)
WY 14643.cdx

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/12291617462D

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C20H21N3O2

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Tubastatin A

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>  <Target> (762)
HDAC

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Free Base

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1252003-15-8

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Tubastatin A hydrochloride.cdx

$$$$
Aminosalicylate sodium.cdx
csChFnd80/12291617462D

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    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
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  6  7  2  0  0  0  0
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  9  3  1  0  0  0  0
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  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (763)
1368

>  <Formula> (763)
C7H6NNaO3

>  <MolWeight> (763)
175.11721

>  <Item Name> (763)
Aminosalicylate Sodium

>  <Catalog Number> (763)
S4073

>  <Synonyms> (763)
PAS Sodium

>  <Target> (763)
NF-¦ÊB

>  <Form> (763)
Sodium

>  <URL> (763)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

>  <CAS Number> (763)
133-10-8

>  <ALogP> (763)
-1.003

>  <HBA_Count> (763)
0

>  <HBD_Count> (763)
2

>  <Num_RotatableBonds> (763)
1

>  <Name> (763)
Aminosalicylate sodium.cdx

$$$$

csChFnd80/12291617462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 11  7  1  0  0  0  0
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 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (764)
1369

>  <Formula> (764)
C16H14N2O3S

>  <MolWeight> (764)
314.35896

>  <Item Name> (764)
Valdecoxib

>  <Catalog Number> (764)
S4049

>  <Synonyms> (764)
SC-65872, YM-974

>  <Target> (764)
COX

>  <Form> (764)
Free Base

>  <URL> (764)
http://www.selleckchem.com/products/valdecoxib.html

>  <CAS Number> (764)
181695-72-7

>  <ALogP> (764)
2.6

>  <HBA_Count> (764)
4

>  <HBD_Count> (764)
1

>  <Num_RotatableBonds> (764)
3

$$$$
Decamethonium bromide.cdx
csChFnd80/12291617462D

 20 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6493    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.9164    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.4259    0.2090    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (765)
1372

>  <Formula> (765)
C16H38Br2N2

>  <MolWeight> (765)
418.29432

>  <Item Name> (765)
Decamethonium Bromide

>  <Catalog Number> (765)
S4072

>  <Synonyms> (765)
Syncurine

>  <Target> (765)
AChR

>  <Form> (765)
Bromide

>  <URL> (765)
http://www.selleckchem.com/products/decamethonium-bromide.html

>  <CAS Number> (765)
541-22-0

>  <ALogP> (765)
-3.707

>  <HBA_Count> (765)
0

>  <HBD_Count> (765)
0

>  <Num_RotatableBonds> (765)
11

>  <Name> (765)
Decamethonium bromide.cdx

$$$$
Estradiol cypionate.cdx
csChFnd80/12291617462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 30 31  1  0  0  0  0
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 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (766)
1373

>  <Formula> (766)
C26H36O3

>  <MolWeight> (766)
396.56224

>  <Item Name> (766)
Estradiol Cypionate

>  <Catalog Number> (766)
S4046

>  <Synonyms> (766)
N/A

>  <Target> (766)
Estrogen/progestogen Receptor

>  <Form> (766)
Free Base

>  <URL> (766)
http://www.selleckchem.com/products/estradiol-cypionate.html

>  <CAS Number> (766)
313-06-4

>  <ALogP> (766)
6.589

>  <HBA_Count> (766)
2

>  <HBD_Count> (766)
1

>  <Num_RotatableBonds> (766)
5

>  <Name> (766)
Estradiol cypionate.cdx

$$$$
Mefenamic acid.cdx
csChFnd80/12291617462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (767)
1376

>  <Formula> (767)
C15H15NO2

>  <MolWeight> (767)
241.2851

>  <Item Name> (767)
Mefenamic Acid

>  <Catalog Number> (767)
S4078

>  <Synonyms> (767)
N/A

>  <Target> (767)
COX

>  <Form> (767)
Free Base

>  <URL> (767)
http://www.selleckchem.com/products/mefenamic-acid.html

>  <CAS Number> (767)
61-68-7

>  <ALogP> (767)
3.982

>  <HBA_Count> (767)
1

>  <HBD_Count> (767)
1

>  <Num_RotatableBonds> (767)
3

>  <Name> (767)
Mefenamic acid.cdx

$$$$
Propranolol HCl.cdx
csChFnd80/12291617462D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (768)
1378

>  <Formula> (768)
C16H22ClNO2

>  <MolWeight> (768)
295.80438

>  <Item Name> (768)
Propranolol HCl

>  <Catalog Number> (768)
S4076

>  <Synonyms> (768)
N/A

>  <Target> (768)
Adrenergic Receptor

>  <Form> (768)
HCl

>  <URL> (768)
http://www.selleckchem.com/products/propranolol-hcl.html

>  <CAS Number> (768)
318-98-9

>  <ALogP> (768)
2.922

>  <HBA_Count> (768)
1

>  <HBD_Count> (768)
2

>  <Num_RotatableBonds> (768)
6

>  <Name> (768)
Propranolol HCl.cdx

$$$$
Escitalopram oxalate.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (769)
1381

>  <Formula> (769)
C22H23FN2O5

>  <MolWeight> (769)
414.4268232

>  <Item Name> (769)
Escitalopram Oxalate

>  <Catalog Number> (769)
S4064

>  <Synonyms> (769)
S-(+)-Citalopram Oxalate

>  <Target> (769)
5-HT Receptor

>  <Form> (769)
Oxalate

>  <URL> (769)
http://www.selleckchem.com/products/escitalopram-oxalate.html

>  <CAS Number> (769)
219861-08-2

>  <ALogP> (769)
0.257

>  <HBA_Count> (769)
3

>  <HBD_Count> (769)
0

>  <Num_RotatableBonds> (769)
6

>  <Name> (769)
Escitalopram oxalate.cdx

$$$$
Guanabenz acetate.cdx
csChFnd80/12291617462D

 18 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (770)
1382

>  <Formula> (770)
C10H12Cl2N4O2

>  <MolWeight> (770)
291.13388

>  <Item Name> (770)
Guanabenz (WY-8678) Acetate

>  <Catalog Number> (770)
S4065

>  <Synonyms> (770)
N/A

>  <Target> (770)
Adrenergic Receptor

>  <Form> (770)
Acetate

>  <URL> (770)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

>  <CAS Number> (770)
23256-50-0

>  <ALogP> (770)
1.987

>  <HBA_Count> (770)
2

>  <HBD_Count> (770)
2

>  <Num_RotatableBonds> (770)
3

>  <Name> (770)
Guanabenz acetate.cdx

$$$$
GW2580.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (771)
1383

>  <Formula> (771)
C20H22N4O3

>  <MolWeight> (771)
366.41368

>  <Item Name> (771)
GW2580

>  <Catalog Number> (771)
S8042

>  <Synonyms> (771)
N/A

>  <Target> (771)
CSF-1R

>  <Form> (771)
Free Base

>  <URL> (771)
http://www.selleckchem.com/products/gw2580.html

>  <CAS Number> (771)
870483-87-7

>  <ALogP> (771)
3.127

>  <HBA_Count> (771)
5

>  <HBD_Count> (771)
2

>  <Num_RotatableBonds> (771)
7

>  <Name> (771)
GW2580.cdx

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (772)
1385

>  <Formula> (772)
C8H9N2NaO3S

>  <MolWeight> (772)
236.22343

>  <Item Name> (772)
Sulfacetamide Sodium

>  <Catalog Number> (772)
S4081

>  <Synonyms> (772)
N/A

>  <Target> (772)
Autophagy

>  <Form> (772)
Sodium

>  <URL> (772)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

>  <CAS Number> (772)
127-56-0

>  <ALogP> (772)
-0.118

>  <HBA_Count> (772)
3

>  <HBD_Count> (772)
1

>  <Num_RotatableBonds> (772)
2

>  <Name> (772)
OCUSULF-10 (sulfacetamide sodium).cdx

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/12291617462D

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 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
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 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (773)
1387

>  <Formula> (773)
C12H11N7

>  <MolWeight> (773)
253.26264

>  <Item Name> (773)
Triamterene

>  <Catalog Number> (773)
S4080

>  <Synonyms> (773)
N/A

>  <Target> (773)
Sodium Channel

>  <Form> (773)
Free Base

>  <URL> (773)
http://www.selleckchem.com/products/triamterene.html

>  <CAS Number> (773)
396-01-0

>  <ALogP> (773)
1.017

>  <HBA_Count> (773)
4

>  <HBD_Count> (773)
3

>  <Num_RotatableBonds> (773)
1

>  <Name> (773)
DYRENIUM (triamterene).cdx

$$$$
Aclidinium bromide.cdx
csChFnd80/12291617462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.7630    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    5.3308    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.5288    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    6.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    5.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9553    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8416    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7844    7.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    3.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 11  2  2  0  0  0  0
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 24  3  1  0  0  0  0
  3 17  1  0  0  0  0
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 13  4  2  0  0  0  0
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 14  5  2  0  0  0  0
  7  6  1  6  0  0  0
 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
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 20 13  1  0  0  0  0
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 17 23  1  0  0  0  0
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 25 24  1  0  0  0  0
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 31 29  2  0  0  0  0
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 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (774)
1393

>  <Formula> (774)
C26H30BrNO4S2

>  <MolWeight> (774)
564.5547

>  <Item Name> (774)
Aclidinium Bromide

>  <Catalog Number> (774)
S4031

>  <Synonyms> (774)
N/A

>  <Target> (774)
AChR

>  <Form> (774)
Free Base

>  <URL> (774)
http://www.selleckchem.com/products/aclidinium-bromide.html

>  <CAS Number> (774)
320345-99-1

>  <ALogP> (774)
0.979

>  <HBA_Count> (774)
3

>  <HBD_Count> (774)
0

>  <Num_RotatableBonds> (774)
10

>  <Name> (774)
Aclidinium bromide.cdx

$$$$
Butein.cdx
csChFnd80/12291617462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2444    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (775)
1394

>  <Formula> (775)
C15H12O5

>  <MolWeight> (775)
272.25278

>  <Item Name> (775)
Butein

>  <Catalog Number> (775)
S8036

>  <Synonyms> (775)
N/A

>  <Target> (775)
EGFR

>  <Form> (775)
Free Base

>  <URL> (775)
https://www.selleckchem.com/products/butein.html

>  <CAS Number> (775)
487-52-5

>  <ALogP> (775)
2.734

>  <HBA_Count> (775)
1

>  <HBD_Count> (775)
4

>  <Num_RotatableBonds> (775)
3

>  <Name> (775)
Butein.cdx

$$$$
Histamine dihydrochloride.cdx
csChFnd80/12291617462D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (776)
1396

>  <Formula> (776)
C5H11Cl2N3

>  <MolWeight> (776)
184.06694

>  <Item Name> (776)
Histamine 2HCl

>  <Catalog Number> (776)
S4118

>  <Synonyms> (776)
N/A

>  <Target> (776)
Histamine Receptor

>  <Form> (776)
HCl

>  <URL> (776)
https://www.selleckchem.com/products/histamine-2hcl.html

>  <CAS Number> (776)
56-92-8

>  <ALogP> (776)
0.05

>  <HBA_Count> (776)
1

>  <HBD_Count> (776)
2

>  <Num_RotatableBonds> (776)
2

>  <Name> (776)
Histamine dihydrochloride.cdx

$$$$
Levodropropizine.cdx
csChFnd80/12291617462D

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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (777)
1397

>  <Formula> (777)
C13H20N2O2

>  <MolWeight> (777)
236.3101

>  <Item Name> (777)
Levodropropizine

>  <Catalog Number> (777)
S4131

>  <Synonyms> (777)
N/A

>  <Target> (777)
Histamine Receptor

>  <Form> (777)
Free Base

>  <URL> (777)
https://www.selleckchem.com/products/levodropropizine.html

>  <CAS Number> (777)
99291-25-5

>  <ALogP> (777)
0.899

>  <HBA_Count> (777)
0

>  <HBD_Count> (777)
2

>  <Num_RotatableBonds> (777)
4

>  <Name> (777)
Levodropropizine.cdx

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/12291617462D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
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 25 26  1  0  0  0  0
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 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (778)
1398

>  <Formula> (778)
C18H28FN3O8S

>  <MolWeight> (778)
465.4936232

>  <Item Name> (778)
Pefloxacin Mesylate Dihydrate

>  <Catalog Number> (778)
S4119

>  <Synonyms> (778)
N/A

>  <Target> (778)
Topoisomerase

>  <Form> (778)
Mesylate

>  <URL> (778)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

>  <CAS Number> (778)
149676-40-4

>  <ALogP> (778)
-2.033

>  <HBA_Count> (778)
2

>  <HBD_Count> (778)
0

>  <Num_RotatableBonds> (778)
3

>  <Name> (778)
Pefloxacin mesylate dihydrate.cdx

$$$$
sodium phenylbutyrate.cdx
csChFnd80/12291617462D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (779)
1399

>  <Formula> (779)
C10H11NaO2

>  <MolWeight> (779)
186.18291

>  <Item Name> (779)
Sodium Phenylbutyrate

>  <Catalog Number> (779)
S4125

>  <Synonyms> (779)
N/A

>  <Target> (779)
HDAC

>  <Form> (779)
Free Base

>  <URL> (779)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

>  <CAS Number> (779)
1716-12-7

>  <ALogP> (779)
2.497

>  <HBA_Count> (779)
2

>  <HBD_Count> (779)
0

>  <Num_RotatableBonds> (779)
5

>  <Name> (779)
sodium phenylbutyrate.cdx

$$$$
Zebularine.cdx
csChFnd80/12291617462D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    2.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5647    2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3085    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    3.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5647    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  1  0  0  0
  1  4  1  1  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
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  6 11  1  0  0  0  0
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 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (780)
1407

>  <Formula> (780)
C9H12N2O5

>  <MolWeight> (780)
228.20198

>  <Item Name> (780)
Zebularine

>  <Catalog Number> (780)
S7113

>  <Synonyms> (780)
N/A

>  <Target> (780)
DNA Methyltransferase

>  <Form> (780)
Free Base

>  <URL> (780)
https://www.selleckchem.com/products/zebularine.html

>  <CAS Number> (780)
3690-10-6

>  <ALogP> (780)
-1.747

>  <HBA_Count> (780)
3

>  <HBD_Count> (780)
3

>  <Num_RotatableBonds> (780)
2

>  <Name> (780)
Zebularine.cdx

$$$$
(-)-Blebbistatin.cdx
csChFnd80/12291617462D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.8947    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788    2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7764    1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    3.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    6.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    5.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    3.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (781)
1409

>  <Formula> (781)
C18H16N2O2

>  <MolWeight> (781)
292.33184

>  <Item Name> (781)
(-)-Blebbistatin

>  <Catalog Number> (781)
S7099

>  <Synonyms> (781)
N/A

>  <Target> (781)
ATPase

>  <Form> (781)
Free Base

>  <URL> (781)
https://www.selleckchem.com/products/blebbistatin.html

>  <CAS Number> (781)
856925-71-8

>  <ALogP> (781)
2.426

>  <HBA_Count> (781)
2

>  <HBD_Count> (781)
0

>  <Num_RotatableBonds> (781)
1

>  <Name> (781)
(-)-Blebbistatin.cdx

$$$$
GDC-0349.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (782)
1410

>  <Formula> (782)
C24H32N6O3

>  <MolWeight> (782)
452.54928

>  <Item Name> (782)
GDC-0349

>  <Catalog Number> (782)
S8040

>  <Synonyms> (782)
RG7603

>  <Target> (782)
mTOR

>  <Form> (782)
Free Base

>  <URL> (782)
https://www.selleckchem.com/products/gdc-0349.html

>  <CAS Number> (782)
1207360-89-1

>  <ALogP> (782)
1.982

>  <HBA_Count> (782)
5

>  <HBD_Count> (782)
2

>  <Num_RotatableBonds> (782)
5

>  <Name> (782)
GDC-0349.cdx

$$$$
AZD 2461.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (783)
1411

>  <Formula> (783)
C22H22FN3O3

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N/A

>  <Target> (820)
Cysteine Protease

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Free Base

>  <URL> (820)
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66701-25-5

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PYR 41.cdx

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GSK-3

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DNA Methyltransferase

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Androgen Receptor

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SphK-I2, Sphingosine Kinase Inhibitor 2

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S1P Receptor

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Bcl-2

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p38 MAPK

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untitled.cdx
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Akt

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Akt

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Free Base

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41276-02-2

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TGF-beta/Smad

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HDAC

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Ferroptosis

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M  END
>  <Mol_ID> (846)
1604

>  <Formula> (846)
C23H26ClNO

>  <MolWeight> (846)
367.91164

>  <Item Name> (846)
ZM 39923 HCl

>  <Catalog Number> (846)
S8004

>  <Synonyms> (846)
N/A

>  <Target> (846)
JAK

>  <Form> (846)
HCl

>  <URL> (846)
http://www.selleckchem.com/products/zm-39923-hcl.html

>  <CAS Number> (846)
1021868-92-7

>  <ALogP> (846)
5.424

>  <HBA_Count> (846)
1

>  <HBD_Count> (846)
0

>  <Num_RotatableBonds> (846)
7

>  <Name> (846)
ZM39923 HCl.cdx

$$$$
dynasore .cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (847)
1605

>  <Formula> (847)
C18H14N2O4

>  <MolWeight> (847)
322.31476

>  <Item Name> (847)
Dynasore

>  <Catalog Number> (847)
S8047

>  <Synonyms> (847)
N/A

>  <Target> (847)
Dynamin

>  <Form> (847)
Free Base

>  <URL> (847)
http://www.selleckchem.com/products/dynasore.html

>  <CAS Number> (847)
304448-55-3

>  <ALogP> (847)
2.865

>  <HBA_Count> (847)
2

>  <HBD_Count> (847)
4

>  <Num_RotatableBonds> (847)
3

>  <Name> (847)
dynasore .cdx

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (848)
1606

>  <Formula> (848)
C12H11N3O

>  <MolWeight> (848)
213.23524

>  <Item Name> (848)
PluriSIn #1 (NSC 14613)

>  <Catalog Number> (848)
S8076

>  <Synonyms> (848)
N/A

>  <Target> (848)
Dehydrogenase

>  <Form> (848)
Free Base

>  <URL> (848)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

>  <CAS Number> (848)
91396-88-2

>  <ALogP> (848)
1.486

>  <HBA_Count> (848)
2

>  <HBD_Count> (848)
2

>  <Num_RotatableBonds> (848)
3

>  <Name> (848)
PluriSln 1(NSC 14613).cdx

$$$$
SGC 0946.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (849)
1607

>  <Formula> (849)
C28H40BrN7O4

>  <MolWeight> (849)
618.5657

>  <Item Name> (849)
SGC 0946

>  <Catalog Number> (849)
S7079

>  <Synonyms> (849)
N/A

>  <Target> (849)
Histone Methyltransferase

>  <Form> (849)
Free Base

>  <URL> (849)
http://www.selleckchem.com/products/sgc-0946.html

>  <ALogP> (849)
3.278

>  <HBA_Count> (849)
4

>  <HBD_Count> (849)
5

>  <Num_RotatableBonds> (849)
10

>  <Name> (849)
SGC 0946.cdx

$$$$
Erastin.cdx
csChFnd80/12291617462D

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 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  3  0  0  0  0
 12 36  2  0  0  0  0
M  END
>  <Mol_ID> (854)
1615

>  <Formula> (854)
C30H22N4O2

>  <MolWeight> (854)
470.52128

>  <Item Name> (854)
ETP-46464

>  <Catalog Number> (854)
S8050

>  <Synonyms> (854)
N/A

>  <Target> (854)
mTOR

>  <Form> (854)
Free Base

>  <URL> (854)
http://www.selleckchem.com/products/etp-46464.html

>  <CAS Number> (854)
1345675-02-6

>  <ALogP> (854)
5.813

>  <HBA_Count> (854)
4

>  <HBD_Count> (854)
0

>  <Num_RotatableBonds> (854)
3

>  <Name> (854)
ETP-46464.cdx

$$$$
Golgicide A.cdx
csChFnd80/12291617462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9824    5.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 12 22  1  1  0  0  0
 11 23  1  1  0  0  0
M  END
>  <Mol_ID> (855)
1616

>  <Formula> (855)
C17H14F2N2

>  <MolWeight> (855)
284.3032664

>  <Item Name> (855)
Golgicide A

>  <Catalog Number> (855)
S7266

>  <Synonyms> (855)
N/A

>  <Target> (855)
ATPase

>  <Form> (855)
Free Base

>  <URL> (855)
http://www.selleckchem.com/products/golgicide-a.html

>  <CAS Number> (855)
1139889-93-2

>  <ALogP> (855)
3.253

>  <HBA_Count> (855)
1

>  <HBD_Count> (855)
1

>  <Num_RotatableBonds> (855)
1

>  <Name> (855)
Golgicide A.cdx

$$$$
XL388.cdx
csChFnd80/12291617462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3331    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    2.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5955    3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    5.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9751    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8709    2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7438    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323    4.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3383    6.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1022    5.6937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1234    3.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0554    4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 18 12  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (856)
1617

>  <Formula> (856)
C23H22FN3O4S

>  <MolWeight> (856)
455.5018832

>  <Item Name> (856)
XL388

>  <Catalog Number> (856)
S7035

>  <Synonyms> (856)
N/A

>  <Target> (856)
mTOR

>  <Form> (856)
Free Base

>  <URL> (856)
http://www.selleckchem.com/products/xl388.html

>  <CAS Number> (856)
1251156-08-7

>  <ALogP> (856)
3.007

>  <HBA_Count> (856)
5

>  <HBD_Count> (856)
1

>  <Num_RotatableBonds> (856)
3

>  <Name> (856)
XL388.cdx

$$$$
CO-1686(AVL-301).cdx
csChFnd80/12291617462D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (857)
1618

>  <Formula> (857)
C27H28F3N7O3

>  <MolWeight> (857)
555.5515296

>  <Item Name> (857)
Rociletinib (CO-1686, AVL-301)

>  <Catalog Number> (857)
S7284

>  <Synonyms> (857)
CNX-419, AVL-301

>  <Target> (857)
EGFR

>  <Form> (857)
Free Base

>  <URL> (857)
http://www.selleckchem.com/products/co-1686.html

>  <CAS Number> (857)
1374640-70-6

>  <ALogP> (857)
4.334

>  <HBA_Count> (857)
5

>  <HBD_Count> (857)
3

>  <Num_RotatableBonds> (857)
9

>  <Name> (857)
CO-1686(AVL-301).cdx

$$$$
EHop-016.cdx
csChFnd80/12291617462D

 32 36  0  0  0  0  0  0  0  0999 V2000
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BTK

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AVL-292.cdx

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Mdivi-1.cdx
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Dynamin

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338967-87-6

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Mdivi-1.cdx

$$$$
MM-102.cdx
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Histone Methyltransferase

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MM-102.cdx

$$$$
Pacritinib (SB1518).cdx
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M  END
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1721

>  <Formula> (881)
C28H32N4O3

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472.57868

>  <Item Name> (881)
Pacritinib (SB1518)

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S8057

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N/A

>  <Target> (881)
JAK

>  <Form> (881)
Free Base

>  <URL> (881)
http://www.selleckchem.com/products/pacritinib-sb1518.html

>  <CAS Number> (881)
937272-79-2

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4.547

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Pacritinib (SB1518).cdx

$$$$
Rilpivirine.cdx
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>  <Mol_ID> (882)
1722

>  <Formula> (882)
C22H18N6

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366.41852

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Rilpivirine

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S7303

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R278474, TMC278

>  <Target> (882)
Reverse Transcriptase

>  <Form> (882)
Free Base

>  <URL> (882)
http://www.selleckchem.com/products/rilpivirine.html

>  <CAS Number> (882)
500287-72-9

>  <ALogP> (882)
5.409

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2

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2

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5

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Rilpivirine.cdx

$$$$
JSH-23.cdx
csChFnd80/12291617462D

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>  <Formula> (883)
C16H20N2

>  <MolWeight> (883)
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JSH-23

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S7351

>  <Synonyms> (883)
N/A

>  <Target> (883)
NF-¦ÊB

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Free Base

>  <URL> (883)
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>  <CAS Number> (883)
749886-87-1

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0

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5

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JSH-23.cdx

$$$$
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csChFnd80/12291617462D

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1724

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C21H16ClF3N4O3

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464.8249496

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Sorafenib

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BAY 43-9006

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Raf

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Free Base

>  <URL> (884)
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Sorafenib.cdx

$$$$
RG2833 (RGFP109).cdx
csChFnd80/12291617462D

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HDAC

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RG2833 (RGFP109).cdx

$$$$
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CDK

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300801-52-9

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TG003.cdx

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AMPK

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p97

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1418013-75-8

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NMS-873.cdx

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
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CAPE, Phenylethyl Caffeate

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NF-¦ÊB

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Free Base

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Caffeic acid phenethyl ester(CAPE).cdx

$$$$
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Wnt/beta-catenin

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Free Base

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LGK-974.cdx

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AZ20.cdx
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ATM/ATR

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M  END
>  <Mol_ID> (894)
1740

>  <Formula> (894)
C26H22FN7O3

>  <MolWeight> (894)
499.4963832

>  <Item Name> (894)
CNX-774

>  <Catalog Number> (894)
S7257

>  <Synonyms> (894)
N/A

>  <Target> (894)
BTK

>  <Form> (894)
Free Base

>  <URL> (894)
http://www.selleckchem.com/products/cnx-774.html

>  <CAS Number> (894)
1202759-32-7

>  <ALogP> (894)
4.281

>  <HBA_Count> (894)
6

>  <HBD_Count> (894)
4

>  <Num_RotatableBonds> (894)
9

>  <Name> (894)
CNX-774.cdx

$$$$
LM-3096 IWP L6.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (895)
1741

>  <Formula> (895)
C25H20N4O2S2

>  <MolWeight> (895)
472.5819

>  <Item Name> (895)
IWP L6

>  <Catalog Number> (895)
S7301

>  <Synonyms> (895)
Porcn Inhibitor III

>  <Target> (895)
Wnt/beta-catenin

>  <Form> (895)
Free Base

>  <URL> (895)
http://www.selleckchem.com/products/iwp-l6.html

>  <CAS Number> (895)
1427782-89-5

>  <ALogP> (895)
4.072

>  <HBA_Count> (895)
4

>  <HBD_Count> (895)
1

>  <Num_RotatableBonds> (895)
6

>  <Name> (895)
LM-3096 IWP L6.cdx

$$$$
SGC-CBP30.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (896)
1742

>  <Formula> (896)
C28H33ClN4O3

>  <MolWeight> (896)
509.03962

>  <Item Name> (896)
SGC-CBP30

>  <Catalog Number> (896)
S7256

>  <Synonyms> (896)
N/A

>  <Target> (896)
Epigenetic Reader Domain

>  <Form> (896)
Free Base

>  <URL> (896)
http://www.selleckchem.com/products/sgc-cbp30.html

>  <ALogP> (896)
5.22

>  <HBA_Count> (896)
5

>  <HBD_Count> (896)
0

>  <Num_RotatableBonds> (896)
8

>  <Name> (896)
SGC-CBP30.cdx

$$$$
VE-822.cdx
csChFnd80/12291617462D

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AZD7545.cdx

$$$$
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Telotristat Etiprate

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Salt

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TGF-beta/Smad

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1782

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C19H18ClN3O4

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VER-49009

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CCT0129397

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HSP

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Free Base

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940289-57-6

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VER-49009.cdx

$$$$
GS-9973.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (930)
1783

>  <Formula> (930)
C23H21N7O

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>  <Item Name> (930)
Entospletinib (GS-9973)

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S7523

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Syk

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GS-9973.cdx

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (931)
1784

>  <Formula> (931)
C17H22Cl2N2O3S

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>  <Item Name> (931)
K-Ras(G12C) inhibitor 6

>  <Catalog Number> (931)
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N/A

>  <Target> (931)
Rho

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Free Base

>  <URL> (931)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

>  <CAS Number> (931)
No

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1

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>  <Name> (931)
K-Ras(G12C) inhibitor 6.cdx

$$$$
DMH1.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (936)
1789

>  <Formula> (936)
C53H66N4O20

>  <MolWeight> (936)
1079.10594

>  <Item Name> (936)
Vinorelbine Tartrate

>  <Catalog Number> (936)
S4269

>  <Synonyms> (936)
N/A

>  <Target> (936)
Microtubule Associated

>  <Form> (936)
Salt

>  <URL> (936)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

>  <CAS Number> (936)
125317-39-7

>  <ALogP> (936)
-4

>  <HBA_Count> (936)
11

>  <HBD_Count> (936)
5

>  <Num_RotatableBonds> (936)
16

>  <Name> (936)
Vinorelbine tartrate.cdx

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/12291617462D

 22 22  0  0  0  0  0  0  0  0999 V2000
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 10  6  1  0  0  0  0
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 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (937)
1790

>  <Formula> (937)
C15H26N2O5

>  <MolWeight> (937)
314.37734

>  <Item Name> (937)
Loxistatin Acid (E-64C)

>  <Catalog Number> (937)
S7392

>  <Synonyms> (937)
NSC 694279, EP 475

>  <Target> (937)
Cysteine Protease

>  <Form> (937)
Free Base

>  <URL> (937)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

>  <CAS Number> (937)
76684-89-4

>  <ALogP> (937)
1.037

>  <HBA_Count> (937)
4

>  <HBD_Count> (937)
2

>  <Num_RotatableBonds> (937)
9

>  <Name> (937)
E-64c (Loxistatin Acid).cdx

$$$$
Trelagliptin.cdx
csChFnd80/12291617462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 20  1  0  0  0  0
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  8  9  3  0  0  0  0
M  END
>  <Mol_ID> (938)
1791

>  <Formula> (938)
C18H20FN5O2

>  <MolWeight> (938)
357.3821032

>  <Item Name> (938)
Trelagliptin

>  <Catalog Number> (938)
S7513

>  <Synonyms> (938)
SYR-472

>  <Target> (938)
DPP-4

>  <Form> (938)
Free Base

>  <URL> (938)
http://www.selleckchem.com/products/trelagliptin.html

>  <CAS Number> (938)
865759-25-7

>  <ALogP> (938)
1.476

>  <HBA_Count> (938)
2

>  <HBD_Count> (938)
1

>  <Num_RotatableBonds> (938)
3

>  <Name> (938)
Trelagliptin.cdx

$$$$
PU-H71.cdx
csChFnd80/12291617462D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (947)
1802

>  <Formula> (947)
C17H12N2O

>  <MolWeight> (947)
260.28998

>  <Item Name> (947)
PFK15

>  <Catalog Number> (947)
S7289

>  <Synonyms> (947)
PFK-015

>  <Target> (947)
Others

>  <Form> (947)
Free Base

>  <URL> (947)
http://www.selleckchem.com/products/pfk15.html

>  <CAS Number> (947)
4382-63-2

>  <ALogP> (947)
3.166

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3

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0

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3

>  <Name> (947)
LM-3086.cdx

$$$$
Tenovin-6 HCl.cdx
csChFnd80/12291617462D

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M  END
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1803

>  <Formula> (948)
C25H35ClN4O2S

>  <MolWeight> (948)
491.089

>  <Item Name> (948)
Tenovin-6

>  <Catalog Number> (948)
S4900

>  <Synonyms> (948)
N/A

>  <Target> (948)
p53

>  <Form> (948)
HCl salt

>  <URL> (948)
http://www.selleckchem.com/products/tenovin-6.html

>  <CAS Number> (948)
1011557-82-6

>  <ALogP> (948)
5.7

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2

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3

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11

>  <Name> (948)
Tenovin-6 HCl.cdx

$$$$
HS-173.cdx
csChFnd80/12291617462D

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1805

>  <Formula> (949)
C21H18N4O4S

>  <MolWeight> (949)
422.45702

>  <Item Name> (949)
HS-173

>  <Catalog Number> (949)
S7356

>  <Synonyms> (949)
N/A

>  <Target> (949)
PI3K

>  <Form> (949)
Free Base

>  <URL> (949)
http://www.selleckchem.com/products/hs-173.html

>  <CAS Number> (949)
1276110-06-5

>  <ALogP> (949)
2.058

>  <HBA_Count> (949)
6

>  <HBD_Count> (949)
1

>  <Num_RotatableBonds> (949)
7

>  <Name> (949)
HS-173.cdx

$$$$
GSK923295.cdx
csChFnd80/12291617462D

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1806

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C32H38ClN5O4

>  <MolWeight> (950)
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>  <Item Name> (950)
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S7090

>  <Synonyms> (950)
N/A

>  <Target> (950)
Kinesin

>  <Form> (950)
Free Base

>  <URL> (950)
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>  <CAS Number> (950)
1088965-37-0

>  <ALogP> (950)
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>  <Name> (950)
GSK923295.cdx

$$$$
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HSP (e.g. HSP90)

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Pim

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Free Base

>  <URL> (966)
http://www.selleckchem.com/products/azd-1208.html

>  <CAS Number> (966)
1204144-28-4

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2

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AZD1208.cdx

$$$$
INH1.cdx
csChFnd80/12291617462D

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M  END
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1827

>  <Formula> (967)
C18H16N2OS

>  <MolWeight> (967)
308.39744

>  <Item Name> (967)
INH1

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S7493

>  <Synonyms> (967)
N/A

>  <Target> (967)
Microtubule Associated

>  <Form> (967)
Free Base

>  <URL> (967)
http://www.selleckchem.com/products/inh1.html

>  <CAS Number> (967)
313553-47-8

>  <ALogP> (967)
4.531

>  <HBA_Count> (967)
2

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1

>  <Num_RotatableBonds> (967)
3

>  <Name> (967)
INH1.cdx

$$$$
PTC-209 HBr.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (968)
1828

>  <Formula> (968)
C17H14Br3N5OS

>  <MolWeight> (968)
576.10296

>  <Item Name> (968)
PTC-209 HBr

>  <Catalog Number> (968)
S7539

>  <Synonyms> (968)
N/A

>  <Target> (968)
Others

>  <Form> (968)
Free Base

>  <URL> (968)
http://www.selleckchem.com/products/ptc-209-hbr.html

>  <CAS Number> (968)
1217022-63-3

>  <ALogP> (968)
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>  <HBA_Count> (968)
4

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1

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4

>  <Name> (968)
PTC-209 HBr.cdx

$$$$
CX-6258 HCl .cdx
csChFnd80/12291617462D

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>  <Mol_ID> (969)
1829

>  <Formula> (969)
C26H25Cl2N3O3

>  <MolWeight> (969)
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CX-6258 HCl

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S7041

>  <Synonyms> (969)
N/A

>  <Target> (969)
Pim

>  <Form> (969)
Salt

>  <URL> (969)
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>  <CAS Number> (969)
1353859-00-3

>  <ALogP> (969)
4.416

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3

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3

>  <Name> (969)
CX-6258 HCl .cdx

$$$$
EHT 1864.cdx
csChFnd80/12291617462D

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BTK

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Proteasome

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$$$$
(-)-p-Bromotetramisole oxalate.cdx
csChFnd80/12291617462D

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(-)-p-Bromotetramisole Oxalate

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L-p-Bromotetramisole Oxalate

>  <Target> (980)
Others

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Free Base

>  <URL> (980)
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(-)-p-Bromotetramisole oxalate.cdx

$$$$
AEBSF hydrochloride .cdx
csChFnd80/12291617462D

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Serine Protease

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AEBSF hydrochloride .cdx

$$$$
MALT1 inhibitor.cdx
csChFnd80/12291617462D

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C19H17Cl3N4O3

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>  <Item Name> (982)
MI-2 (MALT1 inhibitor)

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>  <Synonyms> (982)
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>  <Target> (982)
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Free Base

>  <URL> (982)
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>  <CAS Number> (982)
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MALT1 inhibitor.cdx

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/12291617462D

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BAY 869766

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MEK

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923032-37-5

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>  <Target> (984)
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>  <Form> (984)
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>  <URL> (984)
http://www.selleckchem.com/products/tapi-1.html

>  <CAS Number> (984)
171235-71-5

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>  <Name> (984)
TAPI-1.cdx

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PF-3758309.cdx
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>  <Item Name> (985)
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898044-15-0

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  1 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
M  END
>  <Mol_ID> (995)
1858

>  <Formula> (995)
C21H18Cl2N4OS

>  <MolWeight> (995)
445.36482

>  <Item Name> (995)
PD173955

>  <Catalog Number> (995)
S7269

>  <Synonyms> (995)
N/A

>  <Target> (995)
Bcr-Abl

>  <Form> (995)
Free Base

>  <URL> (995)
http://www.selleckchem.com/products/pd173955.html

>  <CAS Number> (995)
260415-63-2

>  <ALogP> (995)
4.854

>  <HBA_Count> (995)
3

>  <HBD_Count> (995)
1

>  <Num_RotatableBonds> (995)
4

>  <Name> (995)
PD173955 .cdx

$$$$
Nelfinavir mesylate .cdx
csChFnd80/12291617462D

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   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13 15  1  0  0  0  0
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  8 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
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 25 26  1  0  0  0  0
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 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
 25 36  2  0  0  0  0
 24 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 24  1  0  0  0  0
 11 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (996)
1859

>  <Formula> (996)
C33H49N3O7S2

>  <MolWeight> (996)
663.88806

>  <Item Name> (996)
Nelfinavir Mesylate

>  <Catalog Number> (996)
S4282

>  <Synonyms> (996)
N/A

>  <Target> (996)
HIV Protease

>  <Form> (996)
Salt

>  <URL> (996)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

>  <CAS Number> (996)
159989-65-8

>  <ALogP> (996)
4.871

>  <HBA_Count> (996)
2

>  <HBD_Count> (996)
4

>  <Num_RotatableBonds> (996)
10

>  <Name> (996)
Nelfinavir mesylate .cdx

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/12291617462D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 18 13  1  0  0  0  0
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 13 29  1  6  0  0  0
 12 30  1  6  0  0  0
  9 31  1  6  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (997)
1862

>  <Formula> (997)
C21H22Cl2N2O8

>  <MolWeight> (997)
501.31398

>  <Item Name> (997)
Demeclocycline HCl

>  <Catalog Number> (997)
S4279

>  <Synonyms> (997)
N/A

>  <Target> (997)
Others

>  <Form> (997)
Salt

>  <URL> (997)
http://www.selleckchem.com/products/demeclocycline-hci.html

>  <CAS Number> (997)
64-73-3

>  <ALogP> (997)
-0.053

>  <HBA_Count> (997)
3

>  <HBD_Count> (997)
5

>  <Num_RotatableBonds> (997)
2

>  <Name> (997)
Demeclocycline hydrochloride.cdx

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/12291617462D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (998)
1863

>  <Formula> (998)
C20H22ClN

>  <MolWeight> (998)
311.84838

>  <Item Name> (998)
Cyclobenzaprine HCl

>  <Catalog Number> (998)
S4283

>  <Synonyms> (998)
N/A

>  <Target> (998)
Others

>  <Form> (998)
Salt

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http://www.selleckchem.com/products/cyclobenzaprine-hci.html

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6202-23-9

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Cyclobenzaprine HCl.cdx

$$$$
SB-3CT.cdx
csChFnd80/12291617462D

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C15H14O3S2

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SB-3CT

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S7430

>  <Synonyms> (999)
N/A

>  <Target> (999)
MMP

>  <Form> (999)
Free Base

>  <URL> (999)
http://www.selleckchem.com/products/sb-3ct.html

>  <CAS Number> (999)
292605-14-2

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3.377

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0

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SB-3CT.cdx

$$$$
Anidulafungin.cdx
csChFnd80/12291617462D

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Anidulafungin (LY303366)

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>  <Target> (1,000)
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Free Base

>  <URL> (1,000)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

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Anidulafungin.cdx

$$$$
Chloroambucil.cdx
csChFnd80/12291617462D

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Bambuterol HCl.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,002)
1867

>  <Formula> (1,002)
C18H30ClN3O5

>  <MolWeight> (1,002)
403.9009

>  <Item Name> (1,002)
Bambuterol HCl

>  <Catalog Number> (1,002)
S4277

>  <Synonyms> (1,002)
N/A

>  <Target> (1,002)
Adrenergic Receptor

>  <Form> (1,002)
Salt

>  <URL> (1,002)
http://www.selleckchem.com/products/bambuterol-hci.html

>  <CAS Number> (1,002)
81732-46-9

>  <ALogP> (1,002)
2.109

>  <HBA_Count> (1,002)
4

>  <HBD_Count> (1,002)
2

>  <Num_RotatableBonds> (1,002)
8

>  <Name> (1,002)
Bambuterol HCl.cdx

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,003)
1868

>  <Formula> (1,003)
C16H21ClIN3O4S

>  <MolWeight> (1,003)
513.77811

>  <Item Name> (1,003)
K-Ras(G12C) inhibitor 9

>  <Catalog Number> (1,003)
S7332

>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
Rho

>  <Form> (1,003)
Free Base

>  <URL> (1,003)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

>  <CAS Number> (1,003)
1469337-91-4

>  <ALogP> (1,003)
1.17

>  <HBA_Count> (1,003)
4

>  <HBD_Count> (1,003)
2

>  <Num_RotatableBonds> (1,003)
7

>  <Name> (1,003)
K-Ras(G12C) inhibitor 9.cdx

$$$$
SH-4-54.cdx
csChFnd80/12291617462D

 42 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,004)
1869

>  <Formula> (1,004)
C29H27F5N2O5S

>  <MolWeight> (1,004)
610.592096

>  <Item Name> (1,004)
SH-4-54

>  <Catalog Number> (1,004)
S7337

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
STAT

>  <Form> (1,004)
Free Base

>  <URL> (1,004)
http://www.selleckchem.com/products/sh-4-54.html

>  <CAS Number> (1,004)
1456632-40-8

>  <ALogP> (1,004)
6.221

>  <HBA_Count> (1,004)
4

>  <HBD_Count> (1,004)
0

>  <Num_RotatableBonds> (1,004)
9

>  <Name> (1,004)
SH-4-54.cdx

$$$$
Zotarolimus.cdx
csChFnd80/12291617462D

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$$$$
Phosphoramidon disodium salt.cdx
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Phosphoramidon disodium salt.cdx

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M  END
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C13H22ClN3O

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Procainamide HCl

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S4294

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
Sodium Channel

>  <Form> (1,016)
Salt

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http://www.selleckchem.com/products/procainamide-hcl.html

>  <CAS Number> (1,016)
614-39-1

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Procainamide hydrochloride.cdx

$$$$
deltarasin.cdx
csChFnd80/12291617462D

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M  END
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>  <Formula> (1,017)
C40H37N5O

>  <MolWeight> (1,017)
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>  <Item Name> (1,017)
Deltarasin

>  <Catalog Number> (1,017)
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>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
PDE

>  <Form> (1,017)
Free Base

>  <URL> (1,017)
http://www.selleckchem.com/products/deltarasin.html

>  <CAS Number> (1,017)
1440898-61-2

>  <ALogP> (1,017)
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1

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>  <Name> (1,017)
deltarasin.cdx

$$$$
Optovin.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,018)
1888

>  <Formula> (1,018)
C15H13N3OS2

>  <MolWeight> (1,018)
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>  <Item Name> (1,018)
Optovin

>  <Catalog Number> (1,018)
S8073

>  <Synonyms> (1,018)
N/A

>  <Target> (1,018)
Others

>  <Form> (1,018)
Free Base

>  <URL> (1,018)
http://www.selleckchem.com/products/optovin.html

>  <CAS Number> (1,018)
348575-88-2

>  <ALogP> (1,018)
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>  <Name> (1,018)
Optovin.cdx

$$$$
Meclofenamate sodium.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,019)
1889

>  <Formula> (1,019)
C14H10Cl2NNaO2

>  <MolWeight> (1,019)
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>  <Item Name> (1,019)
Meclofenamate sodium

>  <Catalog Number> (1,019)
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N/A

>  <Target> (1,019)
COX

>  <Form> (1,019)
Free Base

>  <URL> (1,019)
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6385-02-0

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Meclofenamate sodium.cdx

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,020)
1890

>  <Formula> (1,020)
C17H17ClF6N2O

>  <MolWeight> (1,020)
414.7730992

>  <Item Name> (1,020)
Mefloquine HCl

>  <Catalog Number> (1,020)
S4420

>  <Synonyms> (1,020)
N/A

>  <Target> (1,020)
Others

>  <Form> (1,020)
Salt

>  <URL> (1,020)
http://www.selleckchem.com/products/mefloquine-hcl.html

>  <CAS Number> (1,020)
51773-92-3

>  <ALogP> (1,020)
4.684

>  <HBA_Count> (1,020)
1

>  <HBD_Count> (1,020)
2

>  <Num_RotatableBonds> (1,020)
4

>  <Name> (1,020)
Mefloquine hydrochloride.cdx

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,021)
1891

>  <Formula> (1,021)
C20H18FN5O2

>  <MolWeight> (1,021)
379.3876232

>  <Item Name> (1,021)
HSP990 (NVP-HSP990)

>  <Catalog Number> (1,021)
S7097

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
HSP (e.g. HSP90)

>  <Form> (1,021)
Free Base

>  <URL> (1,021)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

>  <CAS Number> (1,021)
934343-74-5

>  <ALogP> (1,021)
2.669

>  <HBA_Count> (1,021)
5

>  <HBD_Count> (1,021)
2

>  <Num_RotatableBonds> (1,021)
3

>  <Name> (1,021)
NVP-HSP990(HSP990) .cdx

$$$$
3-deazaneplanocin A (DZNeP).cdx
csChFnd80/12291617462D

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 11  9  1  1  0  0  0
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 15 19  1  6  0  0  0
M  END
>  <Mol_ID> (1,022)
1892

>  <Formula> (1,022)
C12H15ClN4O3

>  <MolWeight> (1,022)
298.7255

>  <Item Name> (1,022)
3-deazaneplanocin A (DZNeP) HCl

>  <Catalog Number> (1,022)
S7120

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
Histone Methyltransferase

>  <Form> (1,022)
Free Base

>  <URL> (1,022)
http://www.selleckchem.com/products/3-deazaneplanocin-a-dznep.html

>  <CAS Number> (1,022)
120964-45-6

>  <ALogP> (1,022)
-0.776

>  <HBA_Count> (1,022)
2

>  <HBD_Count> (1,022)
4

>  <Num_RotatableBonds> (1,022)
2

>  <Name> (1,022)
3-deazaneplanocin A (DZNeP).cdx

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/12291617462D

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Aliskiren Hemifumarate

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>  <Target> (1,023)
RAAS

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Free Base

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http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

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173334-58-2

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Aliskiren hemifumarate.cdx

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/12291617462D

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EGFR

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$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,025)
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>  <Formula> (1,025)
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Adrenergic Receptor

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>  <URL> (1,025)
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>  <Name> (1,025)
Nebivolol HCl (R-067555).cdx

$$$$
Ouabain Octahydrate.cdx
csChFnd80/12291617462D

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M  END
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Ouabain

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N/A

>  <Target> (1,026)
Sodium Channel

>  <Form> (1,026)
Free Base

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630-60-4

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Ouabain Octahydrate.cdx

$$$$
Rosuvastatin calcium.cdx
csChFnd80/12291617462D

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M  END
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1903

>  <Formula> (1,027)
C44H54CaF2N6O12S2

>  <MolWeight> (1,027)
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>  <Item Name> (1,027)
Rosuvastatin Calcium

>  <Catalog Number> (1,027)
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>  <Synonyms> (1,027)
ZD4522

>  <Target> (1,027)
HMG-CoA Reductase

>  <Form> (1,027)
Free Base

>  <URL> (1,027)
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>  <Name> (1,027)
Rosuvastatin calcium.cdx

$$$$
R-Ruxolitinib.cdx
csChFnd80/12291617462D

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1904

>  <Formula> (1,028)
C17H18N6

>  <MolWeight> (1,028)
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>  <Item Name> (1,028)
Ruxolitinib (INCB018424)

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>  <Synonyms> (1,028)
N/A

>  <Target> (1,028)
JAK

>  <Form> (1,028)
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>  <URL> (1,028)
http://www.selleckchem.com/products/INCB18424.html

>  <CAS Number> (1,028)
941678-49-5

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R-Ruxolitinib.cdx

$$$$
Temsirolimus.cdx
csChFnd80/12291617462D

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$$$$
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Epigenetic Reader Domain

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IAP

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>  <ALogP> (1,040)
1.819

>  <HBA_Count> (1,040)
2

>  <HBD_Count> (1,040)
2

>  <Num_RotatableBonds> (1,040)
4

>  <Name> (1,040)
K-Ras(G12C) inhibitor 12.cdx

$$$$
Tasquinimod .cdx
csChFnd80/12291617462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,041)
1919

>  <Formula> (1,041)
C20H17F3N2O4

>  <MolWeight> (1,041)
406.3551896

>  <Item Name> (1,041)
Tasquinimod

>  <Catalog Number> (1,041)
S7617

>  <Synonyms> (1,041)
ABR-215050

>  <Target> (1,041)
HDAC

>  <Form> (1,041)
Free Base

>  <URL> (1,041)
http://www.selleckchem.com/products/tasquinimod.html

>  <CAS Number> (1,041)
254964-60-8

>  <ALogP> (1,041)
2.797

>  <HBA_Count> (1,041)
3

>  <HBD_Count> (1,041)
1

>  <Num_RotatableBonds> (1,041)
4

>  <Name> (1,041)
Tasquinimod .cdx

$$$$
AGK 2.cdx
csChFnd80/12291617462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8229    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965    4.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9382    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6294    6.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9205    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    7.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294    6.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6471    3.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0470    3.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0297    6.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6214    5.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0814    7.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2293    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    3.0479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,042)
1920

>  <Formula> (1,042)
C23H13Cl2N3O2

>  <MolWeight> (1,042)
434.27422

>  <Item Name> (1,042)
AGK2

>  <Catalog Number> (1,042)
S7577

>  <Synonyms> (1,042)
N/A

>  <Target> (1,042)
Sirtuin

>  <Form> (1,042)
Free Base

>  <URL> (1,042)
http://www.selleckchem.com/products/agk2.html

>  <CAS Number> (1,042)
304896-28-4

>  <ALogP> (1,042)
5.641

>  <HBA_Count> (1,042)
3

>  <HBD_Count> (1,042)
1

>  <Num_RotatableBonds> (1,042)
4

>  <Name> (1,042)
AGK 2.cdx

$$$$
Anacardic Acid.cdx
csChFnd80/12291617462D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,043)
1921

>  <Formula> (1,043)
C22H36O3

>  <MolWeight> (1,043)
348.51944

>  <Item Name> (1,043)
Anacardic Acid

>  <Catalog Number> (1,043)
S7582

>  <Synonyms> (1,043)
6-pentadecylsalicylic Acid

>  <Target> (1,043)
Histone Acetyltransferase

>  <Form> (1,043)
Free Base

>  <URL> (1,043)
http://www.selleckchem.com/products/anacardic-acid.html

>  <CAS Number> (1,043)
16611-84-0

>  <ALogP> (1,043)
8.09

>  <HBA_Count> (1,043)
1

>  <HBD_Count> (1,043)
1

>  <Num_RotatableBonds> (1,043)
15

>  <Name> (1,043)
Anacardic Acid.cdx

$$$$
GNF5837.cdx
csChFnd80/12291617462D

 39 43  0  0  0  0  0  0  0  0999 V2000
    9.6702    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6542    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0236    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2453    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2453    3.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.7371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 10 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,044)
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1946

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N/A

>  <Target> (1,061)
PARP

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Salt

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>  <CAS Number> (1,061)
344458-15-7

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PJ34.cdx

$$$$
LM-3146 BAY 11-7085.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,062)
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>  <Formula> (1,062)
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Bay 11-7083

>  <Target> (1,062)
I¦ÊB/IKK

>  <Form> (1,062)
Free Base

>  <URL> (1,062)
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>  <Name> (1,062)
LM-3146 BAY 11-7085.cdx

$$$$
JNK Inhibitor IX.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,063)
1948

>  <Formula> (1,063)
C20H16N2OS

>  <MolWeight> (1,063)
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>  <Item Name> (1,063)
JNK inhibitor IX

>  <Catalog Number> (1,063)
S7508

>  <Synonyms> (1,063)
TCS JNK 5a

>  <Target> (1,063)
JNK

>  <Form> (1,063)
Free Base

>  <URL> (1,063)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

>  <CAS Number> (1,063)
312917-14-9

>  <ALogP> (1,063)
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>  <HBA_Count> (1,063)
1

>  <HBD_Count> (1,063)
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>  <Num_RotatableBonds> (1,063)
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>  <Name> (1,063)
JNK Inhibitor IX.cdx

$$$$
Nutlin-3a.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,064)
1949

>  <Formula> (1,064)
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>  <MolWeight> (1,064)
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>  <Item Name> (1,064)
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>  <Catalog Number> (1,064)
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>  <Target> (1,064)
Mdm2

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>  <URL> (1,064)
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>  <CAS Number> (1,064)
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Nutlin-3a.cdx

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/12291617462D

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Epigenetic Reader Domain

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Free Base

>  <URL> (1,080)
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GSK1324726A (I-BET726).cdx

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   12.7997    8.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5166    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,083)
1974

>  <Formula> (1,083)
C25H23N3O3

>  <MolWeight> (1,083)
413.46842

>  <Item Name> (1,083)
BRD4770

>  <Catalog Number> (1,083)
S7591

>  <Synonyms> (1,083)
N/A

>  <Target> (1,083)
Histone Methyltransferase

>  <Form> (1,083)
Free Base

>  <URL> (1,083)
http://www.selleckchem.com/products/brd4770.html

>  <CAS Number> (1,083)
1374601-40-7

>  <ALogP> (1,083)
5.094

>  <HBA_Count> (1,083)
4

>  <HBD_Count> (1,083)
1

>  <Num_RotatableBonds> (1,083)
8

>  <Name> (1,083)
BRD4770.cdx

$$$$
PX-478 2HCl.cdx
csChFnd80/12291617462D

 22 20  0  0  0  0  0  0  0  0999 V2000
   25.5043    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,084)
1975

>  <Formula> (1,084)
C13H20Cl4N2O3

>  <MolWeight> (1,084)
394.1215

>  <Item Name> (1,084)
PX-478 2HCl

>  <Catalog Number> (1,084)
S7612

>  <Synonyms> (1,084)
N/A

>  <Target> (1,084)
HIF

>  <Form> (1,084)
Salt

>  <URL> (1,084)
http://www.selleckchem.com/products/px-478-2hcl.html

>  <CAS Number> (1,084)
685898-44-6

>  <ALogP> (1,084)
-0.251

>  <HBA_Count> (1,084)
1

>  <HBD_Count> (1,084)
1

>  <Num_RotatableBonds> (1,084)
8

>  <Name> (1,084)
PX-478 2HCl.cdx

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/12291617462D

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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  5  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 12  1  0  0  0  0
 10 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 14 30  2  0  0  0  0
 12 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,085)
1976

>  <Formula> (1,085)
C22H22O8

>  <MolWeight> (1,085)
414.40528

>  <Item Name> (1,085)
Picropodophyllin (PPP)

>  <Catalog Number> (1,085)
S7668

>  <Synonyms> (1,085)
AXL1717

>  <Target> (1,085)
IGF-1R

>  <Form> (1,085)
Free Base

>  <URL> (1,085)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

>  <CAS Number> (1,085)
477-47-4

>  <ALogP> (1,085)
2.111

>  <HBA_Count> (1,085)
7

>  <HBD_Count> (1,085)
1

>  <Num_RotatableBonds> (1,085)
4

>  <Name> (1,085)
S7668-Picropodophyllin (PPP).cdx

$$$$
YK-4-279.cdx
csChFnd80/12291617462D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  4  9  1  0  0  0  0
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 11  5  1  0  0  0  0
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 10 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,086)
1977

>  <Formula> (1,086)
C17H13Cl2NO4

>  <MolWeight> (1,086)
366.19542

>  <Item Name> (1,086)
YK-4-279

>  <Catalog Number> (1,086)
S7679

>  <Synonyms> (1,086)
N/A

>  <Target> (1,086)
DNA/RNA Synthesis

>  <Form> (1,086)
Free Base

>  <URL> (1,086)
http://www.selleckchem.com/products/yk-4-279.html

>  <CAS Number> (1,086)
1037184-44-3

>  <ALogP> (1,086)
2.946

>  <HBA_Count> (1,086)
3

>  <HBD_Count> (1,086)
1

>  <Num_RotatableBonds> (1,086)
4

>  <Name> (1,086)
YK-4-279.cdx

$$$$
U73122.cdx
csChFnd80/12291617462D

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DNA/RNA Synthesis

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FAK

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Free Base

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HDAC

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>  <Target> (1,100)
EGFR

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>  <URL> (1,100)
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>  <CAS Number> (1,100)
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>  <Name> (1,100)
Poziotinib (HM781-36B, NOV120101).cdx

$$$$
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>  <Mol_ID> (1,101)
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>  <Formula> (1,101)
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N/A

>  <Target> (1,101)
Histone Demethylase

>  <Form> (1,101)
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>  <URL> (1,101)
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>  <CAS Number> (1,101)
1222800-79-4

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>  <Mol_ID> (1,102)
1995

>  <Formula> (1,102)
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>  <MolWeight> (1,102)
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>  <Item Name> (1,102)
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>  <Synonyms> (1,102)
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>  <Target> (1,102)
5-HT Receptor

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Salt

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$$$$
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1996

>  <Formula> (1,103)
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S7280

>  <Synonyms> (1,103)
DU-176b

>  <Target> (1,103)
Factor Xa

>  <Form> (1,103)
Salt

>  <URL> (1,103)
http://www.selleckchem.com/products/edoxaban.html

>  <CAS Number> (1,103)
1229194-11-9

>  <ALogP> (1,103)
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6

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Edoxaban.cdx

$$$$
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>  <Mol_ID> (1,104)
1997

>  <Formula> (1,104)
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>  <Synonyms> (1,104)
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>  <Target> (1,104)
HDAC

>  <Form> (1,104)
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>  <URL> (1,104)
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>  <CAS Number> (1,104)
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>  <ALogP> (1,104)
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>  <Name> (1,104)
4SC-202.cdx

$$$$
SecinH3.cdx
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>  <Mol_ID> (1,105)
1998

>  <Formula> (1,105)
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>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
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>  <Form> (1,105)
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>  <URL> (1,105)
http://www.selleckchem.com/products/secinh3.html

>  <CAS Number> (1,105)
853625-60-2

>  <ALogP> (1,105)
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>  <Name> (1,105)
SecinH3.cdx

$$$$
GSK2830371.cdx
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FTI 277 HCl.cdx

$$$$
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M  END
>  <Mol_ID> (1,110)
2004

>  <Formula> (1,110)
C21H19ClN4O2

>  <MolWeight> (1,110)
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>  <Item Name> (1,110)
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S7171

>  <Synonyms> (1,110)
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>  <Target> (1,110)
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>  <Form> (1,110)
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>  <URL> (1,110)
http://www.selleckchem.com/products/gkt137831.html

>  <CAS Number> (1,110)
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>  <ALogP> (1,110)
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GKT137831.cdx

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,111)
2005

>  <Formula> (1,111)
C24H28Cl2N2O4

>  <MolWeight> (1,111)
479.39612

>  <Item Name> (1,111)
SBE 13 HCl

>  <Catalog Number> (1,111)
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>  <Synonyms> (1,111)
N/A

>  <Target> (1,111)
PLK

>  <Form> (1,111)
Salt

>  <URL> (1,111)
http://www.selleckchem.com/products/sbe-13-hcl.html

>  <CAS Number> (1,111)
1052532-15-6

>  <ALogP> (1,111)
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>  <HBA_Count> (1,111)
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>  <Num_RotatableBonds> (1,111)
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>  <Name> (1,111)
SBE 13 hydrochloride.cdx

$$$$
Bikinin.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,112)
2006

>  <Formula> (1,112)
C9H9BrN2O3

>  <MolWeight> (1,112)
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>  <Item Name> (1,112)
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>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
GSK-3

>  <Form> (1,112)
Free Base

>  <URL> (1,112)
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>  <CAS Number> (1,112)
188011-69-0

>  <ALogP> (1,112)
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>  <HBA_Count> (1,112)
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>  <HBD_Count> (1,112)
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4

>  <Name> (1,112)
Bikinin.cdx

$$$$
SD208.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,113)
2007

>  <Formula> (1,113)
C17H10ClFN6

>  <MolWeight> (1,113)
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>  <Item Name> (1,113)
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>  <Catalog Number> (1,113)
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>  <Synonyms> (1,113)
N/A

>  <Target> (1,113)
TGF-beta/Smad

>  <Form> (1,113)
Free Base

>  <URL> (1,113)
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>  <CAS Number> (1,113)
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>  <ALogP> (1,113)
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>  <HBA_Count> (1,113)
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>  <HBD_Count> (1,113)
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>  <Name> (1,113)
SD208.cdx

$$$$
LFM-A13.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,114)
2008

>  <Formula> (1,114)
C11H8Br2N2O2

>  <MolWeight> (1,114)
360.00142

>  <Item Name> (1,114)
LFM-A13

>  <Catalog Number> (1,114)
S7734

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
BTK

>  <Form> (1,114)
Free Base

>  <URL> (1,114)
http://www.selleckchem.com/products/lfm-a13.html

>  <CAS Number> (1,114)
244240-24-2

>  <ALogP> (1,114)
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>  <HBA_Count> (1,114)
1

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>  <Name> (1,114)
LFM-A13.cdx

$$$$
XEN445.cdx
csChFnd80/12291617462D

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
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M  END
>  <Mol_ID> (1,151)
2053

>  <Formula> (1,151)
C25H29N3O3

>  <MolWeight> (1,151)
419.51606

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LDN-214117

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S7627

>  <Synonyms> (1,151)
N/A

>  <Target> (1,151)
TGF-beta/Smad

>  <Form> (1,151)
Free Base

>  <URL> (1,151)
http://www.selleckchem.com/products/ldn-214117.html

>  <CAS Number> (1,151)
1627503-67-6

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LDN-214117.cdx

$$$$
Purvalanol A.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,152)
2055

>  <Formula> (1,152)
C19H25ClN6O

>  <MolWeight> (1,152)
388.8944

>  <Item Name> (1,152)
Purvalanol A

>  <Catalog Number> (1,152)
S7793

>  <Synonyms> (1,152)
N/A

>  <Target> (1,152)
CDK

>  <Form> (1,152)
Free Base

>  <URL> (1,152)
http://www.selleckchem.com/products/purvalanol-a.html

>  <CAS Number> (1,152)
212844-53-6

>  <ALogP> (1,152)
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>  <HBA_Count> (1,152)
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>  <Name> (1,152)
Purvalanol A.cdx

$$$$
AZD2932.cdx
csChFnd80/12291617462D

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>  <URL> (1,153)
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NU1025.cdx
csChFnd80/12291617462D

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>  <Formula> (1,154)
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PARP

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Marimastat (BB-25.cdx
csChFnd80/12291617462D

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$$$$
VER155008.cdx
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ARRY-614.cdx
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$$$$
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CaMK

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KN-93 H3PO4.cdx

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Sitagliptin phosphate monohydrate

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MK-0431

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DPP-4

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S4002.cdx

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2180

>  <Formula> (1,242)
C53H84NO14P

>  <MolWeight> (1,242)
990.206121

>  <Item Name> (1,242)
Deforolimus (MK-8669)

>  <Catalog Number> (1,242)
S1022

>  <Synonyms> (1,242)
AP23573, MK-8669

>  <Target> (1,242)
mTOR

>  <Form> (1,242)
Free Base

>  <URL> (1,242)
http://www.selleckchem.com/products/Deforolimus.html

>  <CAS Number> (1,242)
572924-54-0

>  <ALogP> (1,242)
6.303

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$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,243)
2181

>  <Formula> (1,243)
C14H15Cl2NS

>  <MolWeight> (1,243)
300.2466

>  <Item Name> (1,243)
Ticlopidine hydrochloride

>  <Catalog Number> (1,243)
S1984

>  <Synonyms> (1,243)
N/A

>  <Target> (1,243)
P2 Receptor

>  <Form> (1,243)
Hydrochloride

>  <URL> (1,243)
http://www.selleckchem.com/products/ticlopidine-hydrochloride.html

>  <CAS Number> (1,243)
53885-35-1

>  <ALogP> (1,243)
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>  <Name> (1,243)
Ticlopidine hydrochloride.cdx

$$$$
Disodium Cromoglycate.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,244)
2182

>  <Formula> (1,244)
C23H14Na2O11

>  <MolWeight> (1,244)
512.3302

>  <Item Name> (1,244)
Disodium Cromoglycate

>  <Catalog Number> (1,244)
S1911

>  <Synonyms> (1,244)
Gynazole

>  <Target> (1,244)
Others

>  <Form> (1,244)
Sodium Salt

>  <URL> (1,244)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

>  <CAS Number> (1,244)
15826-37-6

>  <ALogP> (1,244)
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>  <Name> (1,244)
Disodium Cromoglycate.cdx

$$$$
Tranexamic acid.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,245)
2183

>  <Formula> (1,245)
C8H15NO2

>  <MolWeight> (1,245)
157.2102

>  <Item Name> (1,245)
Tranexamic acid (Transamin)

>  <Catalog Number> (1,245)
S1875

>  <Synonyms> (1,245)
Cyklokapron

>  <Form> (1,245)
Free Base

>  <URL> (1,245)
http://www.selleckchem.com/products/tranexamic-acid-transamin.html

>  <CAS Number> (1,245)
1197-18-8

>  <ALogP> (1,245)
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Tranexamic acid.cdx

$$$$
Flubendazole.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,246)
2184

>  <Formula> (1,246)
C16H12FN3O3

>  <MolWeight> (1,246)
313.2831832

>  <Item Name> (1,246)
Flubendazole (Flutelmium)

>  <Catalog Number> (1,246)
S1837

>  <Synonyms> (1,246)
N/A

>  <Target> (1,246)
Others

>  <Form> (1,246)
Free Base

>  <URL> (1,246)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

>  <CAS Number> (1,246)
31430-15-6

>  <ALogP> (1,246)
3.26

>  <HBA_Count> (1,246)
4

>  <HBD_Count> (1,246)
2

>  <Num_RotatableBonds> (1,246)
4

>  <Name> (1,246)
Flubendazole.cdx

$$$$
NADIDE.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,247)
2185

>  <Formula> (1,247)
C21H27N7O14P2

>  <MolWeight> (1,247)
663.425102

>  <Item Name> (1,247)
NAD+

>  <Catalog Number> (1,247)
S2518

>  <Synonyms> (1,247)
N/A

>  <Target> (1,247)
Others

>  <Form> (1,247)
Free Base

>  <URL> (1,247)
http://www.selleckchem.com/products/nad.html

>  <CAS Number> (1,247)
53-84-9

>  <ALogP> (1,247)
-4.524

>  <HBA_Count> (1,247)
9

>  <HBD_Count> (1,247)
6

>  <Num_RotatableBonds> (1,247)
11

>  <Name> (1,247)
NADIDE.cdx

$$$$
Streptomycin sulfate.cdx
csChFnd80/12291617462D

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Ibandronate sodium.cdx

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/12291617462D

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csChFnd80/12291617462D

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$$$$
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csChFnd80/12291617462D

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$$$$
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csChFnd80/12291617462D

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  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,261)
2204

>  <Formula> (1,261)
C21H46NO4P

>  <MolWeight> (1,261)
407.568001

>  <Item Name> (1,261)
Miltefosine (Hexadecylphosphocholine)

>  <Catalog Number> (1,261)
S3056

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
Akt

>  <Form> (1,261)
Free Base

>  <URL> (1,261)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

>  <CAS Number> (1,261)
58066-85-6

>  <ALogP> (1,261)
3.722

>  <HBA_Count> (1,261)
2

>  <HBD_Count> (1,261)
0

>  <Num_RotatableBonds> (1,261)
20

>  <Name> (1,261)
untitled.cdx

$$$$
Schisandrin B.cdx
csChFnd80/12291617462D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,262)
2205

>  <Formula> (1,262)
C23H28O6

>  <MolWeight> (1,262)
400.46482

>  <Item Name> (1,262)
Schisandrin B

>  <Catalog Number> (1,262)
S3600

>  <Synonyms> (1,262)
N/A

>  <Target> (1,262)
Others

>  <Form> (1,262)
Free Base

>  <URL> (1,262)
http://www.selleckchem.com/products/schisandrin-b.html

>  <CAS Number> (1,262)
61281-37-6

>  <ALogP> (1,262)
5.067

>  <HBA_Count> (1,262)
6

>  <HBD_Count> (1,262)
0

>  <Num_RotatableBonds> (1,262)
4

>  <Name> (1,262)
Schisandrin B.cdx

$$$$
L-NAME HCl.cdx
csChFnd80/12291617462D

 17 15  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,263)
2206

>  <Formula> (1,263)
C7H16ClN5O4

>  <MolWeight> (1,263)
269.68604

>  <Item Name> (1,263)
L-NAME HCl

>  <Catalog Number> (1,263)
S2877

>  <Synonyms> (1,263)
N/A

>  <Target> (1,263)
Others

>  <Form> (1,263)
HCl

>  <URL> (1,263)
http://www.selleckchem.com/products/l-name-hcl.html

>  <CAS Number> (1,263)
51298-62-5

>  <ALogP> (1,263)
1.463

>  <HBA_Count> (1,263)
2

>  <HBD_Count> (1,263)
3

>  <Num_RotatableBonds> (1,263)
9

>  <Name> (1,263)
L-NAME HCl.cdx

$$$$
Hygromycin B.cdx
csChFnd80/12291617462D

 40 43  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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 14 21  1  1  0  0  0
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 17 24  1  6  0  0  0
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 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
  4 38  1  1  0  0  0
 27 39  1  6  0  0  0
  7 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,264)
2207

>  <Formula> (1,264)
C20H37N3O13

>  <MolWeight> (1,264)
527.52008

>  <Item Name> (1,264)
Hygromycin B

>  <Catalog Number> (1,264)
S2908

>  <Synonyms> (1,264)
N/A

>  <Target> (1,264)
Others

>  <Form> (1,264)
Free Base

>  <URL> (1,264)
http://www.selleckchem.com/products/hygromycin-b.html

>  <CAS Number> (1,264)
31282-04-9

>  <ALogP> (1,264)
-5.97

>  <HBA_Count> (1,264)
5

>  <HBD_Count> (1,264)
11

>  <Num_RotatableBonds> (1,264)
6

>  <Name> (1,264)
Hygromycin B.cdx

$$$$
Amikacin sulfate.cdx
csChFnd80/12291617462D

 50 50  0  0  0  0  0  0  0  0999 V2000
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Lisinopril (Zestril)

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Prinivil

>  <Target> (1,269)
RAAS

>  <Form> (1,269)
Free Base

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83915-83-7

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LIQUID PRED (Lisinopril).cdx

$$$$
Cilazapril monohydrate.cdx
csChFnd80/12291617462D

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>  <Item Name> (1,270)
Cilazapril monohydrate (Inhibace)

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S2081

>  <Synonyms> (1,270)
N/A

>  <Target> (1,270)
RAAS

>  <Form> (1,270)
Monohydrate

>  <URL> (1,270)
http://www.selleckchem.com/products/cilazapril-monohydrate-inhibace.html

>  <CAS Number> (1,270)
92077-78-6

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Cilazapril monohydrate.cdx

$$$$
Fosinopril sodium.cdx
csChFnd80/12291617462D

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>  <Formula> (1,271)
C30H45NNaO7P

>  <MolWeight> (1,271)
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>  <Item Name> (1,271)
Fosinopril sodium (Monopril)

>  <Catalog Number> (1,271)
S2095

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N/A

>  <Target> (1,271)
RAAS

>  <Form> (1,271)
Sodium

>  <URL> (1,271)
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>  <CAS Number> (1,271)
88889-14-9

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Fosinopril sodium.cdx

$$$$
Dichlorphenamide.cdx
csChFnd80/12291617462D

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>  <Formula> (1,272)
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Dichlorphenamide (Diclofenamide)

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S2177

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Diclofenamide

>  <Target> (1,272)
Others

>  <Form> (1,272)
Free Base

>  <URL> (1,272)
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120-97-8

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Dichlorphenamide.cdx

$$$$
Tobramycin.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,273)
2217

>  <Formula> (1,273)
C18H37N5O9

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>  <Item Name> (1,273)
Tobramycin

>  <Catalog Number> (1,273)
S2514

>  <Synonyms> (1,273)
N/A

>  <Target> (1,273)
Others

>  <Form> (1,273)
Free Base

>  <URL> (1,273)
http://www.selleckchem.com/products/Tobramycin(free-base).html

>  <CAS Number> (1,273)
32986-56-4

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>  <Name> (1,273)
Tobramycin.cdx

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,274)
2218

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C66H76Cl3N9O24

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Vancomycin HCl (Vancocin)

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N/A

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Others

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HCl

>  <URL> (1,274)
http://www.selleckchem.com/products/vancomycin-hydrochloride-vancocin.html

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1404-93-9

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Gemzar

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DNA/RNA Synthesis

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DNA/RNA Synthesis

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    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.6748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5647    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,285)
2230

>  <Formula> (1,285)
C3H9NNa2O7P2

>  <MolWeight> (1,285)
279.033122

>  <Item Name> (1,285)
Pamidronate Disodium

>  <Catalog Number> (1,285)
S1311

>  <Synonyms> (1,285)
Aredia

>  <Target> (1,285)
Others

>  <Form> (1,285)
Sodium Salt

>  <URL> (1,285)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

>  <CAS Number> (1,285)
57248-88-1

>  <ALogP> (1,285)
-5.016

>  <HBA_Count> (1,285)
0

>  <HBD_Count> (1,285)
1

>  <Num_RotatableBonds> (1,285)
4

>  <Name> (1,285)
Pamidronate Disodium.cdx

$$$$
Gabapentin hcl.cdx
csChFnd80/12291617462D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    2.4150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,286)
2231

>  <Formula> (1,286)
C9H18ClNO2

>  <MolWeight> (1,286)
207.69772

>  <Item Name> (1,286)
Gabapentin Hydrochloride

>  <Catalog Number> (1,286)
S1338

>  <Synonyms> (1,286)
Gabarone, Neurontin

>  <Target> (1,286)
GABA Receptor

>  <Form> (1,286)
Hydrochloride

>  <URL> (1,286)
http://www.selleckchem.com/products/Gabapentin.html

>  <CAS Number> (1,286)
60142-95-2

>  <ALogP> (1,286)
-1.104

>  <HBA_Count> (1,286)
1

>  <HBD_Count> (1,286)
1

>  <Num_RotatableBonds> (1,286)
3

>  <Name> (1,286)
Gabapentin hcl.cdx

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/12291617462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,287)
2232

>  <Formula> (1,287)
C17H22BrNO3

>  <MolWeight> (1,287)
368.26548

>  <Item Name> (1,287)
Galanthamine hydrobromide

>  <Catalog Number> (1,287)
S1339

>  <Synonyms> (1,287)
Reminyl

>  <Target> (1,287)
AChR
mAChRs

>  <Form> (1,287)
Hydrobromide

>  <URL> (1,287)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

>  <CAS Number> (1,287)
1953-04-4

>  <ALogP> (1,287)
1.933

>  <HBA_Count> (1,287)
2

>  <HBD_Count> (1,287)
1

>  <Num_RotatableBonds> (1,287)
1

>  <Name> (1,287)
Galanthamine hydrobromide.cdx

$$$$
Dorzolamide HCL.cdx
csChFnd80/12291617462D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,288)
2234

>  <Formula> (1,288)
C10H17ClN2O4S3

>  <MolWeight> (1,288)
360.90098

>  <Item Name> (1,288)
Dorzolamide HCL

>  <Catalog Number> (1,288)
S1375

>  <Synonyms> (1,288)
Trusopt, Cosopt

>  <Target> (1,288)
Carbonic Anhydrase

>  <Form> (1,288)
Hydrochloride

>  <URL> (1,288)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

>  <CAS Number> (1,288)
130693-82-2

>  <ALogP> (1,288)
0.527

>  <HBA_Count> (1,288)
4

>  <HBD_Count> (1,288)
2

>  <Num_RotatableBonds> (1,288)
3

>  <Name> (1,288)
Dorzolamide HCL.cdx

$$$$
Mizoribine.cdx
csChFnd80/12291617462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,289)
2235

>  <Formula> (1,289)
C9H13N3O6

>  <MolWeight> (1,289)
259.21602

>  <Item Name> (1,289)
Mizoribine (Bredinin)

>  <Catalog Number> (1,289)
S1384

>  <Synonyms> (1,289)
HE 69

>  <Target> (1,289)
DNA/RNA Synthesis

>  <Form> (1,289)
Free Base

>  <URL> (1,289)
http://www.selleckchem.com/products/Mizoribine.html

>  <CAS Number> (1,289)
50924-49-7

>  <ALogP> (1,289)
-2.409

>  <HBA_Count> (1,289)
3

>  <HBD_Count> (1,289)
5

>  <Num_RotatableBonds> (1,289)
3

>  <Name> (1,289)
Mizoribine.cdx

$$$$
Varenicline tartrate.cdx
csChFnd80/12291617462D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.9597    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7515    3.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597    1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5886    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7968    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5886    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.5303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3846    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659    2.8430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6875    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9952    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 12  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,290)
2237

>  <Formula> (1,290)
C17H19N3O6

>  <MolWeight> (1,290)
361.34926

>  <Item Name> (1,290)
Varenicline tartrate

>  <Catalog Number> (1,290)
S1440

>  <Synonyms> (1,290)
Chantix, Champix

>  <Target> (1,290)
AChR

>  <Form> (1,290)
Tartrate

>  <URL> (1,290)
http://www.selleckchem.com/products/Varenicline-tartrate.html

>  <CAS Number> (1,290)
375815-87-5

>  <ALogP> (1,290)
-3.33

>  <HBA_Count> (1,290)
4

>  <HBD_Count> (1,290)
3

>  <Num_RotatableBonds> (1,290)
3

>  <Name> (1,290)
Varenicline tartrate.cdx

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,291)
2240

>  <Formula> (1,291)
C23H43N3O5

>  <MolWeight> (1,291)
441.60462

>  <Item Name> (1,291)
Perindopril Erbumine (Aceon)

>  <Catalog Number> (1,291)
S1506

>  <Synonyms> (1,291)
Perindopril, Coversyl

>  <Target> (1,291)
RAAS

>  <Form> (1,291)
t-Butylamine

>  <URL> (1,291)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

>  <CAS Number> (1,291)
107133-36-8

>  <ALogP> (1,291)
0.016

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>  <Num_RotatableBonds> (1,291)
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>  <Name> (1,291)
ACEON (perindopril erbumine).cdx

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,292)
2241

>  <Formula> (1,292)
C19H32N2O4

>  <MolWeight> (1,292)
352.46838

>  <Item Name> (1,292)
Ibuprofen Lysine (NeoProfen)

>  <Catalog Number> (1,292)
S1518

>  <Synonyms> (1,292)
NeoProfen

>  <Target> (1,292)
COX

>  <Form> (1,292)
Lysine

>  <URL> (1,292)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

>  <CAS Number> (1,292)
57469-77-9

>  <ALogP> (1,292)
-2.112

>  <HBA_Count> (1,292)
2

>  <HBD_Count> (1,292)
2

>  <Num_RotatableBonds> (1,292)
9

>  <Name> (1,292)
NEOPROFEN (ibuprofen lysine).cdx

$$$$
P529.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,293)
2242

>  <Formula> (1,293)
C24H22O6

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Palomid 529

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P529

>  <Target> (1,293)
mTOR

>  <Form> (1,293)
Free Base

>  <URL> (1,293)
http://www.selleckchem.com/products/Palomid-529-P529.html

>  <CAS Number> (1,293)
914913-88-5

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P529.cdx

$$$$

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$$$$
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M  END
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2249

>  <Formula> (1,299)
C22H26N4O3

>  <MolWeight> (1,299)
394.46684

>  <Item Name> (1,299)
PF 3716556

>  <Catalog Number> (1,299)
S2222

>  <Synonyms> (1,299)
N/A

>  <Target> (1,299)
ATPase, Proton Pump

>  <Form> (1,299)
Free Base

>  <URL> (1,299)
http://www.selleckchem.com/products/PF-3716556.html

>  <CAS Number> (1,299)
928774-43-0

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1.499

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PF 3716556.cdx

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/12291617462D

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    0.4326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,300)
2250

>  <Formula> (1,300)
C3H6N2O2

>  <MolWeight> (1,300)
102.09194

>  <Item Name> (1,300)
D-Cycloserine

>  <Catalog Number> (1,300)
S1998

>  <Synonyms> (1,300)
Seromycin

>  <Target> (1,300)
Others

>  <Form> (1,300)
Free Base

>  <URL> (1,300)
http://www.selleckchem.com/products/D-Cycloserine.html

>  <CAS Number> (1,300)
68-41-7

>  <ALogP> (1,300)
-1.788

>  <HBA_Count> (1,300)
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2

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SEROMYCIN (cycloserine).cdx

$$$$
Sodium butyrate.cdx
csChFnd80/12291617462D

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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  2  0  0  0  0
M  END
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2251

>  <Formula> (1,301)
C4H7NaO2

>  <MolWeight> (1,301)
110.08695

>  <Item Name> (1,301)
Sodium butyrate

>  <Catalog Number> (1,301)
S1999

>  <Synonyms> (1,301)
Butyric acid sodium salt

>  <Target> (1,301)
Others

>  <Form> (1,301)
Butyrate

>  <URL> (1,301)
http://www.selleckchem.com/products/Sodium-butyrate.html

>  <CAS Number> (1,301)
156-54-7

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-0.556

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0

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0

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$$$$
Sodium orthovanadate.cdx
csChFnd80/12291617462D

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  2  5  1  0  0  0  0
M  END
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2252

>  <Formula> (1,302)
Na3O4V

>  <MolWeight> (1,302)
183.90841

>  <Item Name> (1,302)
Sodium orthovanadate

>  <Catalog Number> (1,302)
S2000

>  <Synonyms> (1,302)
N/A

>  <Target> (1,302)
ATPase

>  <Form> (1,302)
Sodium Salt

>  <URL> (1,302)
http://www.selleckchem.com/products/Sodium-orthovanadate.html

>  <CAS Number> (1,302)
13721-39-6

>  <ALogP> (1,302)
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>  <Name> (1,302)
Sodium orthovanadate.cdx

$$$$
Taurine.cdx
csChFnd80/12291617462D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,303)
2253

>  <Formula> (1,303)
C2H7NO3S

>  <MolWeight> (1,303)
125.14688

>  <Item Name> (1,303)
Taurine

>  <Catalog Number> (1,303)
S2008

>  <Synonyms> (1,303)
2-Aminoethanesulfonic acid

>  <Target> (1,303)
Others

>  <Form> (1,303)
Free Base

>  <URL> (1,303)
http://www.selleckchem.com/products/Taurine.html

>  <CAS Number> (1,303)
107-35-7

>  <ALogP> (1,303)
-1.243

>  <HBA_Count> (1,303)
0

>  <HBD_Count> (1,303)
1

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2

>  <Name> (1,303)
Taurine.cdx

$$$$
Tanshinone I.cdx
csChFnd80/12291617462D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,304)
2254

>  <Formula> (1,304)
C18H12O3

>  <MolWeight> (1,304)
276.28608

>  <Item Name> (1,304)
Tanshinone I

>  <Catalog Number> (1,304)
S2364

>  <Synonyms> (1,304)
N/A

>  <Target> (1,304)
Others

>  <Form> (1,304)
Free Base

>  <URL> (1,304)
http://www.selleckchem.com/products/Tanshinone-I.html

>  <CAS Number> (1,304)
568-73-0

>  <ALogP> (1,304)
4.084

>  <HBA_Count> (1,304)
3

>  <HBD_Count> (1,304)
0

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>  <Name> (1,304)
Tanshinone I.cdx

$$$$
Lappaconite Hydrobromide.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,305)
2255

>  <Formula> (1,305)
C32H45BrN2O8

>  <MolWeight> (1,305)
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>  <Item Name> (1,305)
Lappaconite Hydrobromide

>  <Catalog Number> (1,305)
S2387

>  <Synonyms> (1,305)
N/A

>  <Target> (1,305)
Others

>  <Form> (1,305)
Hydrobromide

>  <URL> (1,305)
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>  <CAS Number> (1,305)
97792-45-5

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csChFnd80/12291617462D

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Free Base

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csChFnd80/12291617462D

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GABA Receptor

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Free Base

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NEURONTIN (gabapentin).cdx

$$$$
Creatinine.cdx
csChFnd80/12291617462D

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Neratinib.cdx
csChFnd80/12291617462D

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Daphnetin.cdx
csChFnd80/12291617462D

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$$$$
SB743921.cdx
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Kinesin

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SB743921.cdx

$$$$
dihydroartemisinin.cdx
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C15H24O5

>  <MolWeight> (1,312)
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>  <Item Name> (1,312)
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>  <Synonyms> (1,312)
N/A

>  <Target> (1,312)
Others

>  <Form> (1,312)
Free Base

>  <URL> (1,312)
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71939-50-9

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dihydroartemisinin.cdx

$$$$
Glycyrrhizic acid.cdx
csChFnd80/12291617462D

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>  <Synonyms> (1,313)
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>  <Target> (1,313)
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>  <CAS Number> (1,313)
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Glycyrrhizic acid.cdx

$$$$
Limonin.cdx
csChFnd80/12291617462D

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M  END
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>  <Formula> (1,314)
C26H30O8

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>  <Item Name> (1,314)
Limonin

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>  <Synonyms> (1,314)
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>  <Target> (1,314)
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>  <Form> (1,314)
Free Base

>  <URL> (1,314)
http://www.selleckchem.com/products/Limonin.html

>  <CAS Number> (1,314)
1180-71-8

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Limonin.cdx

$$$$
Oridonin.cdx
csChFnd80/12291617462D

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2266

>  <Formula> (1,315)
C20H28O6

>  <MolWeight> (1,315)
364.43272

>  <Item Name> (1,315)
Oridonin (Isodonol)

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S2335

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Isodonol

>  <Target> (1,315)
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>  <Form> (1,315)
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>  <URL> (1,315)
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Oridonin.cdx

$$$$
Dihydromyricetin.cdx
csChFnd80/12291617462D

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2267

>  <Formula> (1,316)
C15H12O8

>  <MolWeight> (1,316)
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>  <Item Name> (1,316)
Dihydromyricetin (Ampeloptin)

>  <Catalog Number> (1,316)
S2399

>  <Synonyms> (1,316)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin

>  <Target> (1,316)
Others

>  <Form> (1,316)
Free Base

>  <URL> (1,316)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

>  <CAS Number> (1,316)
27200-12-0

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Dihydromyricetin.cdx

$$$$
Sophocarpine.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,317)
2268

>  <Formula> (1,317)
C15H22N2O

>  <MolWeight> (1,317)
246.34798

>  <Item Name> (1,317)
Sophocarpine

>  <Catalog Number> (1,317)
S2405

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N/A

>  <Target> (1,317)
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>  <Form> (1,317)
Free Base

>  <URL> (1,317)
http://www.selleckchem.com/products/Sophocarpine.html

>  <CAS Number> (1,317)
6483-15-4

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Sophocarpine.cdx

$$$$
Donepezil HCl.cdx
csChFnd80/12291617462D

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2269

>  <Formula> (1,318)
C24H30ClNO3

>  <MolWeight> (1,318)
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>  <Item Name> (1,318)
Donepezil HCl (Aricept)

>  <Catalog Number> (1,318)
S2462

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N/A

>  <Target> (1,318)
AChR

>  <Form> (1,318)
Hydrochloride

>  <URL> (1,318)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

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120011-70-3

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Donepezil HCl.cdx

$$$$
Neostigmine bromide.cdx
csChFnd80/12291617462D

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>  <Formula> (1,319)
C12H19BrN2O2

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Neostigmine bromide (Prostigmin)

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S2490

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Prostigmin, Vagostigmin

>  <Target> (1,319)
AChR

>  <Form> (1,319)
Bromide

>  <URL> (1,319)
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114-80-7

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Neostigmine bromide.cdx

$$$$
Salbutamol sulfate.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,320)
2271

>  <Formula> (1,320)
C13H23NO7S

>  <MolWeight> (1,320)
337.38922

>  <Item Name> (1,320)
Salbutamol sulfate (Albuterol)

>  <Catalog Number> (1,320)
S2507

>  <Synonyms> (1,320)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (1,320)
Adrenergic Receptor

>  <Form> (1,320)
Sulfate

>  <URL> (1,320)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

>  <CAS Number> (1,320)
51022-70-9

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Salbutamol sulfate.cdx

$$$$
Sulfadoxine.cdx
csChFnd80/12291617462D

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2272

>  <Formula> (1,321)
C12H14N4O4S

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Sulfadoxine (Sulphadoxine)

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S2511

>  <Synonyms> (1,321)
Sulphadoxine

>  <Target> (1,321)
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>  <Form> (1,321)
Free Base

>  <URL> (1,321)
http://www.selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

>  <CAS Number> (1,321)
2447-57-6

>  <ALogP> (1,321)
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Sulfadoxine.cdx

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/12291617462D

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>  <Formula> (1,322)
C5H10N2O3

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L-Glutamine

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N/A

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Free Base

>  <URL> (1,322)
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NUTRESTORE (glutamine).cdx

$$$$
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csChFnd80/12291617462D

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C17H20ClF2N3O3

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>  <Item Name> (1,323)
Lomefloxacin hydrochloride (Maxaquin)

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>  <Synonyms> (1,323)
Maxaquin, Okacyn, Uniquin

>  <Target> (1,323)
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Hydrochloride

>  <URL> (1,323)
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98079-52-8

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Lomefloxacin hydrochloride.cdx

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/12291617462D

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    3.3939    3.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7270    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,332)
2283

>  <Formula> (1,332)
C10H14N5Na2O13P3

>  <MolWeight> (1,332)
551.144683

>  <Item Name> (1,332)
ATP (Adenosine-Triphosphate)

>  <Catalog Number> (1,332)
S1985

>  <Synonyms> (1,332)
N/A

>  <Target> (1,332)
Others

>  <Form> (1,332)
Sodium Salt

>  <URL> (1,332)
http://www.selleckchem.com/products/atp-Adenosine-Triphosphate.html

>  <CAS Number> (1,332)
987-65-5

>  <ALogP> (1,332)
-5.474

>  <HBA_Count> (1,332)
7

>  <HBD_Count> (1,332)
3

>  <Num_RotatableBonds> (1,332)
8

>  <Name> (1,332)
ATP disodium salt.cdx

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/12291617462D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,333)
2284

>  <Formula> (1,333)
C12H20ClN3O

>  <MolWeight> (1,333)
257.7597

>  <Item Name> (1,333)
Procarbazine hydrochloride (Matulane)

>  <Catalog Number> (1,333)
S1995

>  <Synonyms> (1,333)
N/A

>  <Target> (1,333)
DNA/RNA

>  <Form> (1,333)
Hydrochloride

>  <URL> (1,333)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

>  <CAS Number> (1,333)
366-70-1

>  <ALogP> (1,333)
1.12

>  <HBA_Count> (1,333)
1

>  <HBD_Count> (1,333)
3

>  <Num_RotatableBonds> (1,333)
5

>  <Name> (1,333)
Procarbazine Hydrochloride.cdx

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/12291617462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,334)
2285

>  <Formula> (1,334)
C11H11N3O2S

>  <MolWeight> (1,334)
249.28894

>  <Item Name> (1,334)
Sulfapyridine (Dagenan)

>  <Catalog Number> (1,334)
S1617

>  <Synonyms> (1,334)
Coccoclase, Eubasin, Eubasinum, Haptocil

>  <Target> (1,334)
Others

>  <Form> (1,334)
Free Base

>  <URL> (1,334)
http://www.selleckchem.com/products/Sulfapyridine(Dagenan).html

>  <CAS Number> (1,334)
144-83-2

>  <ALogP> (1,334)
0.959

>  <HBA_Count> (1,334)
3

>  <HBD_Count> (1,334)
2

>  <Num_RotatableBonds> (1,334)
3

>  <Name> (1,334)
SULFAPYRIDINE (sulfapyridine).cdx

$$$$
RGD peptide.cdx
csChFnd80/12291617462D

 24 23  0  0  0  0  0  0  0  0999 V2000
    8.4860    2.1137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2738    1.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7028    0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    3.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    5.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    6.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    7.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    8.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    8.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,335)
2286

>  <Formula> (1,335)
C12H22N6O6

>  <MolWeight> (1,335)
346.33968

>  <Item Name> (1,335)
RGD (Arg-Gly-Asp) Peptides

>  <Catalog Number> (1,335)
S8008

>  <Synonyms> (1,335)
Arginine-Glycine-Aspartic Acid

>  <Target> (1,335)
Integrase

>  <Form> (1,335)
Free Base

>  <URL> (1,335)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

>  <CAS Number> (1,335)
99896-85-2

>  <ALogP> (1,335)
-5.846

>  <HBA_Count> (1,335)
4

>  <HBD_Count> (1,335)
5

>  <Num_RotatableBonds> (1,335)
12

>  <Name> (1,335)
RGD peptide.cdx

$$$$
N6-methyladenosine.cdx
csChFnd80/12291617462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9980    2.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7190    3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    3.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3568    5.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    2.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6814    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2980    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5104    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,336)
2287

>  <Formula> (1,336)
C11H15N5O4

>  <MolWeight> (1,336)
281.2679

>  <Item Name> (1,336)
N6-methyladenosine

>  <Catalog Number> (1,336)
S3190

>  <Synonyms> (1,336)
N/A

>  <Target> (1,336)
Others

>  <Form> (1,336)
Free Base

>  <URL> (1,336)
http://www.selleckchem.com/products/n6-methyladenosine.html

>  <CAS Number> (1,336)
1867-73-8

>  <ALogP> (1,336)
-1.326

>  <HBA_Count> (1,336)
4

>  <HBD_Count> (1,336)
4

>  <Num_RotatableBonds> (1,336)
3

>  <Name> (1,336)
N6-methyladenosine.cdx

$$$$
Doxycycline Hydrochloride.cdx
csChFnd80/12291617462D

 35 37  0  0  0  0  0  0  0  0999 V2000
    5.4051    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0622    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.7313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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C22H25ClN2O8

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Doxycycline HCl

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S4005

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N/A

>  <Target> (1,337)
Others

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HCl

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http://www.selleckchem.com/products/doxycycline-hcl.html

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10592-13-9

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Doxycycline Hydrochloride.cdx

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/12291617462D

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FNa2O3P

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Sodium Monofluorophosphate

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Sodium Fluorophosphate

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Sodium Salt

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10163-15-2

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0

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Sodium Fluorophosphate.cdx

$$$$
netilmicin sulfate.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,339)
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>  <Formula> (1,339)
C42H92N10O34S5

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Netilmicin Sulfate

>  <Catalog Number> (1,339)
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>  <Synonyms> (1,339)
N/A

>  <Target> (1,339)
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Sulfate

>  <URL> (1,339)
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>  <CAS Number> (1,339)
7664-93-9

>  <ALogP> (1,339)
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netilmicin sulfate.cdx

$$$$
Pirarubicin.cdx
csChFnd80/12291617462D

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Succinylcholine Chloride Dihydrate

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Suxamethonium Chloride Dihydrate

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AChR

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$$$$
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Adrenergic Receptor

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M  END
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C20H28N4O4

>  <MolWeight> (1,344)
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>  <Item Name> (1,344)
GM6001

>  <Catalog Number> (1,344)
S7157

>  <Synonyms> (1,344)
Galardin, Ilomastat

>  <Target> (1,344)
MMP

>  <Form> (1,344)
Free Base

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>  <CAS Number> (1,344)
142880-36-2

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GM6001 (galardin, ilomastat).cdx

$$$$
Ceftriaxone sodium trihydrate.cdx
csChFnd80/12291617462D

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A   39
3.5H2O
M  END
>  <Mol_ID> (1,345)
2300

>  <Formula> (1,345)
C18H16N8Na2O7RS3

>  <MolWeight> (1,345)
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>  <Item Name> (1,345)
Ceftriaxone Sodium Trihydrate

>  <Catalog Number> (1,345)
S4158

>  <Synonyms> (1,345)
N/A

>  <Target> (1,345)
Others

>  <Form> (1,345)
Free Base

>  <URL> (1,345)
http://www.selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

>  <CAS Number> (1,345)
104376-79-6

>  <ALogP> (1,345)
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>  <HBD_Count> (1,345)
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>  <Name> (1,345)
Ceftriaxone sodium trihydrate.cdx

$$$$
Chloroquine phosphate.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,346)
2301

>  <Formula> (1,346)
C18H32ClN3O8P2

>  <MolWeight> (1,346)
515.862502

>  <Item Name> (1,346)
Chloroquine Phosphate

>  <Catalog Number> (1,346)
S4157

>  <Synonyms> (1,346)
N/A

>  <Target> (1,346)
Others

>  <Form> (1,346)
Phosphate

>  <URL> (1,346)
http://www.selleckchem.com/products/chloroquine-phosphate.html

>  <CAS Number> (1,346)
50-63-5

>  <ALogP> (1,346)
3.408

>  <HBA_Count> (1,346)
1

>  <HBD_Count> (1,346)
1

>  <Num_RotatableBonds> (1,346)
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>  <Name> (1,346)
Chloroquine phosphate.cdx

$$$$
Eprazinone 2HCl.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,347)
2302

>  <Formula> (1,347)
C24H34Cl2N2O2

>  <MolWeight> (1,347)
453.44496

>  <Item Name> (1,347)
Eprazinone 2HCl

>  <Catalog Number> (1,347)
S4137

>  <Synonyms> (1,347)
N/A

>  <Target> (1,347)
Free Base

>  <Form> (1,347)
HCl

>  <URL> (1,347)
http://www.selleckchem.com/products/eprazinone-2hcl.html

>  <CAS Number> (1,347)
10402-53-6

>  <ALogP> (1,347)
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>  <HBA_Count> (1,347)
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>  <HBD_Count> (1,347)
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>  <Num_RotatableBonds> (1,347)
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>  <Name> (1,347)
Eprazinone 2HCl.cdx

$$$$
Sodium gluconate.cdx
csChFnd80/12291617462D

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M  END
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2303

>  <Formula> (1,348)
C6H11NaO7

>  <MolWeight> (1,348)
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>  <Item Name> (1,348)
Sodium Gluconate

>  <Catalog Number> (1,348)
S4174

>  <Synonyms> (1,348)
N/A

>  <Target> (1,348)
Others

>  <Form> (1,348)
Sodium

>  <URL> (1,348)
http://www.selleckchem.com/products/sodium-gluconate.html

>  <CAS Number> (1,348)
527-07-1

>  <ALogP> (1,348)
-4.287

>  <HBA_Count> (1,348)
0

>  <HBD_Count> (1,348)
5

>  <Num_RotatableBonds> (1,348)
5

>  <Name> (1,348)
Sodium gluconate.cdx

$$$$
Capreomycin Sulfate.cdx
csChFnd80/12291617462D

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A   51
xH2SO4
M  END
>  <Mol_ID> (1,349)
2304

>  <Formula> (1,349)
C25H44N14O7R

>  <MolWeight> (1,349)
652.70646

>  <Item Name> (1,349)
Capreomycin Sulfate

>  <Catalog Number> (1,349)
S4234

>  <Synonyms> (1,349)
N/A

>  <Target> (1,349)
Others

>  <Form> (1,349)
Sulfate

>  <URL> (1,349)
http://www.selleckchem.com/products/capreomycin-sulfate.html

>  <CAS Number> (1,349)
1405-37-4

>  <ALogP> (1,349)
-7.669

>  <HBA_Count> (1,349)
8

>  <HBD_Count> (1,349)
13

>  <Num_RotatableBonds> (1,349)
9

>  <Name> (1,349)
Capreomycin Sulfate.cdx

$$$$
Nefopam HCl.cdx
csChFnd80/12291617462D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,350)
2305

>  <Formula> (1,350)
C17H20ClNO

>  <MolWeight> (1,350)
289.7998

>  <Item Name> (1,350)
Nefopam HCl

>  <Catalog Number> (1,350)
S4180

>  <Synonyms> (1,350)
N/A

>  <Target> (1,350)
Others

>  <Form> (1,350)
HCl

>  <URL> (1,350)
http://www.selleckchem.com/products/nefopam-hcl.html

>  <CAS Number> (1,350)
23327-57-3

>  <ALogP> (1,350)
3.52

>  <HBA_Count> (1,350)
1

>  <HBD_Count> (1,350)
0

>  <Num_RotatableBonds> (1,350)
1

>  <Name> (1,350)
Nefopam HCl.cdx

$$$$
Paromomycin Sulfate.cdx
csChFnd80/12291617462D

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$$$$

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>  <Target> (1,352)
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$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/12291617462D

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Bismuth subcitrate potassium.cdx

$$$$
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csChFnd80/12291617462D

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Clodronate disodium.cdx

$$$$
Ribostamycin Sulfate.cdx
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>  <URL> (1,355)
http://www.selleckchem.com/products/ribostamycin-sulfate.html

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53797-35-6

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Ribostamycin Sulfate.cdx

$$$$
tetramisole hydrochloride.cdx
csChFnd80/12291617462D

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Tetramisole HCl

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N/A

>  <Target> (1,356)
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HCl

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tetramisole hydrochloride.cdx

$$$$
Apramycin Sulfate.cdx
csChFnd80/12291617462D

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>  <Formula> (1,357)
C21H43N5O15S

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Apramycin Sulfate

>  <Catalog Number> (1,357)
S4254

>  <Synonyms> (1,357)
N/A

>  <Target> (1,357)
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>  <Form> (1,357)
Sulfate

>  <URL> (1,357)
http://www.selleckchem.com/products/apramycin-sulfate.html

>  <CAS Number> (1,357)
65710-07-8

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Apramycin Sulfate.cdx

$$$$
Fosbretabulin disodium (Combretastatin A-4 phosphate disodium, CA4P disodium).cdx
csChFnd80/12291617462D

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C18H19Na2O8P

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Fosbretabulin (Combretastatin A4 Phosphate,

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Microtubule Associated

>  <Form> (1,358)
Phosphate

>  <URL> (1,358)
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168555-66-6

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Fosbretabulin disodium (Combretastatin A-4 phosphate disodi

$$$$
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M  END
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Ro 31-8220 Mesylate

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Bisindolylmaleimide IX Mesylate

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PKC

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138489-18-6

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Ro 31-8220 mesylate.cdx

$$$$
Bardoxolone Methyl.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,360)
2316

>  <Formula> (1,360)
C32H43NO4

>  <MolWeight> (1,360)
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>  <Item Name> (1,360)
Bardoxolone Methyl

>  <Catalog Number> (1,360)
S8078

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RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (1,360)
I¦ÊB/IKK

>  <Form> (1,360)
Free Base

>  <URL> (1,360)
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>  <CAS Number> (1,360)
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Bardoxolone Methyl.cdx

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/12291617462D

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2317

>  <Formula> (1,361)
C24H27Cl2N5O

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Dorsomorphin (Compound C) 2HCl

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BML-275,Compound C

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AMPK

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$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/12291617462D

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Aceclidine Hydrochloride.cdx

$$$$
tolazamide.cdx
csChFnd80/12291617462D

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$$$$
Vilazodone Hydrochloride.cdx
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$$$$
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AZ191.cdx

$$$$
ASP3026   structure.cdx
csChFnd80/12291617462D

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ASP3026   structure.cdx

$$$$
LDN193189 HCl.cdx
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M  END
>  <Mol_ID> (1,367)
2324

>  <Formula> (1,367)
C25H23ClN6

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>  <Item Name> (1,367)
LDN193189 HCl

>  <Catalog Number> (1,367)
S7507

>  <Synonyms> (1,367)
N/A

>  <Target> (1,367)
TGF-beta/Smad

>  <Form> (1,367)
HCl

>  <URL> (1,367)
http://www.selleckchem.com/products/ldn-193189-HCl.html

>  <CAS Number> (1,367)
1062368-62-0

>  <ALogP> (1,367)
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>  <Name> (1,367)
LDN193189 HCl.cdx

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/12291617462D

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A   32
1/2H2SO4
M  END
>  <Mol_ID> (1,368)
2326

>  <Formula> (1,368)
C20H38N6O4R

>  <MolWeight> (1,368)
426.55352

>  <Item Name> (1,368)
Leupeptin Hemisulfate

>  <Catalog Number> (1,368)
S7380

>  <Synonyms> (1,368)
N/A

>  <Target> (1,368)
Serine Protease

>  <Form> (1,368)
Free Base

>  <URL> (1,368)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

>  <CAS Number> (1,368)
103476-89-7

>  <ALogP> (1,368)
0.977

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4

>  <HBD_Count> (1,368)
5

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15

>  <Name> (1,368)
Leupeptin hemisulfate .cdx

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/12291617462D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  CFW  11 BOND_GSTEREO 5
M  END
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2327

>  <Formula> (1,369)
C22H31Cl2N7O5

>  <MolWeight> (1,369)
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>  <Item Name> (1,369)
Puromycin 2HCl

>  <Catalog Number> (1,369)
S7417

>  <Synonyms> (1,369)
N/A

>  <Target> (1,369)
Others

>  <Form> (1,369)
Salt

>  <URL> (1,369)
http://www.selleckchem.com/products/Puromycin-2HCl.html

>  <CAS Number> (1,369)
58-58-2

>  <ALogP> (1,369)
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>  <HBA_Count> (1,369)
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>  <HBD_Count> (1,369)
4

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>  <Name> (1,369)
Puromycin dihydrochloride.cdx

$$$$
BMS863233.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,370)
2328

>  <Formula> (1,370)
C14H13Cl2N3O2

>  <MolWeight> (1,370)
326.17792

>  <Item Name> (1,370)
XL413 (BMS-863233)

>  <Catalog Number> (1,370)
S7547

>  <Synonyms> (1,370)
N/A

>  <Target> (1,370)
CDK

>  <Form> (1,370)
Free Base

>  <URL> (1,370)
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>  <CAS Number> (1,370)
1169562-71-3

>  <ALogP> (1,370)
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>  <HBD_Count> (1,370)
2

>  <Num_RotatableBonds> (1,370)
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>  <Name> (1,370)
BMS863233.cdx

$$$$
Pepstatin A.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,371)
2329

>  <Formula> (1,371)
C34H63N5O9

>  <MolWeight> (1,371)
685.89212

>  <Item Name> (1,371)
Pepstatin A

>  <Catalog Number> (1,371)
S7381

>  <Synonyms> (1,371)
N/A

>  <Target> (1,371)
Others

>  <Form> (1,371)
Free Base

>  <URL> (1,371)
http://www.selleckchem.com/products/pepstatin-a.html

>  <CAS Number> (1,371)
26305-03-3

>  <ALogP> (1,371)
2.301

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6

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7

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22

>  <Name> (1,371)
Pepstatin A.cdx

$$$$
Rilmenidine phosphate.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,372)
2330

>  <Formula> (1,372)
C10H19N2O5P

>  <MolWeight> (1,372)
278.242021

>  <Item Name> (1,372)
Rilmenidine Phosphate

>  <Catalog Number> (1,372)
S7548

>  <Synonyms> (1,372)
N/A

>  <Target> (1,372)
Others

>  <Form> (1,372)
Salt

>  <URL> (1,372)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

>  <CAS Number> (1,372)
85409-38-7

>  <ALogP> (1,372)
1.296

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2

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1

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4

>  <Name> (1,372)
Rilmenidine phosphate.cdx

$$$$
Micafungin sodium.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,373)
2331

>  <Formula> (1,373)
C56H70N9NaO23S

>  <MolWeight> (1,373)
1292.25627

>  <Item Name> (1,373)
Micafungin Sodium

>  <Catalog Number> (1,373)
S4287

>  <Synonyms> (1,373)
FK463 Sodium

>  <Target> (1,373)
Others

>  <Form> (1,373)
Free Base

>  <URL> (1,373)
http://www.selleckchem.com/products/micafungin-sodium.html

>  <CAS Number> (1,373)
208538-73-2

>  <ALogP> (1,373)
-2.974

>  <HBA_Count> (1,373)
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>  <Name> (1,373)
Micafungin sodium.cdx

$$$$
Amifostine .cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,374)
2332

>  <Formula> (1,374)
C5H21N2O6PS

>  <MolWeight> (1,374)
268.268801

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Amifostine

>  <Catalog Number> (1,374)
S4298

>  <Synonyms> (1,374)
N/A

>  <Target> (1,374)
Others

>  <Form> (1,374)
hydrate

>  <URL> (1,374)
http://www.selleckchem.com/products/amifostine.html

>  <CAS Number> (1,374)
112901-68-5

>  <ALogP> (1,374)
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>  <Name> (1,374)
Amifostine .cdx

$$$$
Biapenem.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,375)
2333

>  <Formula> (1,375)
C15H18N4O4S

>  <MolWeight> (1,375)
350.39282

>  <Item Name> (1,375)
Biapenem

>  <Catalog Number> (1,375)
S1370

>  <Synonyms> (1,375)
L-627, LJC10627

>  <Target> (1,375)
Others

>  <Form> (1,375)
Free Base

>  <URL> (1,375)
http://www.selleckchem.com/products/Biapenem.html

>  <CAS Number> (1,375)
120410-24-4

>  <ALogP> (1,375)
-2.248

>  <HBA_Count> (1,375)
2

>  <HBD_Count> (1,375)
1

>  <Num_RotatableBonds> (1,375)
4

>  <Name> (1,375)
Biapenem.cdx

$$$$
Daptomycin.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,376)
2334

>  <Formula> (1,376)
C72H101N17O26

>  <MolWeight> (1,376)
1620.67064

>  <Item Name> (1,376)
Daptomycin

>  <Catalog Number> (1,376)
S1373

>  <Synonyms> (1,376)
LY146032

>  <Target> (1,376)
Others

>  <Form> (1,376)
Free Base

>  <URL> (1,376)
http://www.selleckchem.com/products/Daptomycin.html

>  <CAS Number> (1,376)
103060-53-3

>  <ALogP> (1,376)
-7.895

>  <HBA_Count> (1,376)
21

>  <HBD_Count> (1,376)
18

>  <Num_RotatableBonds> (1,376)
35

>  <Name> (1,376)
Daptomycin.cdx

$$$$
Teicoplanin.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,379)
2338

>  <Formula> (1,379)
C39H37F6N3O2

>  <MolWeight> (1,379)
693.7203992

>  <Item Name> (1,379)
Lomitapide

>  <Catalog Number> (1,379)
S7635

>  <Synonyms> (1,379)
N/A

>  <Target> (1,379)
Others

>  <Form> (1,379)
Free Base

>  <URL> (1,379)
http://www.selleckchem.com/products/lomitapide.html

>  <CAS Number> (1,379)
182431-12-5

>  <ALogP> (1,379)
7.79

>  <HBA_Count> (1,379)
2

>  <HBD_Count> (1,379)
2

>  <Num_RotatableBonds> (1,379)
12

>  <Name> (1,379)
Lomitapide.cdx

$$$$
Z-DEVD-FMK.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,380)
2339

>  <Formula> (1,380)
C31H42FN3O12

>  <MolWeight> (1,380)
667.6764832

>  <Item Name> (1,380)
Z-DEVD-FMK

>  <Catalog Number> (1,380)
S7312

>  <Synonyms> (1,380)
Caspase-3 Inhibitor

>  <Target> (1,380)
Caspase

>  <Form> (1,380)
Free Base

>  <URL> (1,380)
http://www.selleckchem.com/products/z-devd-fmk.html

>  <CAS Number> (1,380)
210344-95-9

>  <ALogP> (1,380)
1.347

>  <HBA_Count> (1,380)
12

>  <HBD_Count> (1,380)
3

>  <Num_RotatableBonds> (1,380)
24

>  <Name> (1,380)
Z-DEVD-FMK.cdx

$$$$
Heparin sodium.cdx
csChFnd80/12291617462D

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Heparin sodium

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Heparin sodium.cdx

$$$$
Nedaplatin.cdx
csChFnd80/12291617462D

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DNA/RNA Synthesis

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Nedaplatin.cdx

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,383)
2343

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C25H31N7O6

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ENMD-2076 L-(+)-Tartaric acid

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N/A

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FLT3

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Free Base

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1291074-87-7

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ENMD-2076 L-(+)-Tartaric acid.cdx

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/12291617462D

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2344

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C17H27ClN8O5

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Blasticidin S HCl

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Blasticidine S HCl

>  <Target> (1,384)
DNA/RNA Synthesis

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Salt

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3513-03-9

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Blasticidin S hydrochloride.cdx

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/12291617462D

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Autophagy

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$$$$
Isepamicin sulfate.cdx
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>  <Synonyms> (1,386)
Isepamicine (Isepamycin, sch21420) Sulphate

>  <Target> (1,386)
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>  <Form> (1,386)
Free Base

>  <URL> (1,386)
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$$$$
TH588.cdx
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$$$$
Salirasib.cdx
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Rho

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Salirasib.cdx

$$$$
Pemetrexed disodium hydrate.cdx
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CDK

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PF-00080665.cdx

$$$$
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$$$$
Dexamethasone sodium phosphate.cdx
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Dexamethasone Sodium Phosphate

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IL Receptor

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Dexamethasone sodium phosphate.cdx

$$$$
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csChFnd80/12291617462D

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>  <Formula> (1,394)
C16H31N2O8P

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Oseltamivir Phosphate

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S2597

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N/A

>  <Target> (1,394)
Others

>  <Form> (1,394)
Free Base

>  <URL> (1,394)
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204255-11-8

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S2597-Oseltamivir phosphate.cdx

$$$$
S4117.cdx
csChFnd80/12291617462D

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>  <Formula> (1,395)
C5H15N3O8P2

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Histamine Phosphate

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N/A

>  <Target> (1,395)
Histamine Receptor

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Free Base

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51-74-1

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S4117.cdx

$$$$
AI-10-49.cdx
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M  END
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EGFR

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AZD3759.cdx

$$$$
Resiquimod.cdx
csChFnd80/12291617462D

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M  END
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>  <Formula> (1,410)
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>  <MolWeight> (1,410)
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>  <Catalog Number> (1,410)
S8133

>  <Synonyms> (1,410)
R-848

>  <Target> (1,410)
Others

>  <Form> (1,410)
Free Base

>  <URL> (1,410)
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>  <CAS Number> (1,410)
144875-48-9

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$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,411)
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PI3K

>  <Form> (1,411)
Free Base

>  <URL> (1,411)
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Voxtalisib (XL765, SAR245409).cdx

$$$$
Mitomycin C.cdx
csChFnd80/12291617462D

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>  <Formula> (1,412)
C15H18N4O5

>  <MolWeight> (1,412)
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>  <Item Name> (1,412)
Mitomycin C

>  <Catalog Number> (1,412)
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>  <Synonyms> (1,412)
N/A
N/A
N/A

>  <Target> (1,412)
DNA/RNA Synthesis

>  <Form> (1,412)
Free Base

>  <URL> (1,412)
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>  <CAS Number> (1,412)
50-07-7

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>  <Name> (1,412)
Mitomycin C.cdx

$$$$
PS-1145.cdx
csChFnd80/12291617462D

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Cucurbitacin B

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N/A

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Microtubule Associated

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Free Base

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>  <CAS Number> (1,426)
6199-67-3

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Cucurbitacin B.cdx

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/12291617462D

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N/A

>  <Target> (1,427)
Caspase

>  <Form> (1,427)
Free Base

>  <URL> (1,427)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

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161401-82-7

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Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx

$$$$
GlyH-101.cdx
csChFnd80/12291617462D

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>  <Target> (1,428)
CFTR

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>  <URL> (1,428)
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>  <CAS Number> (1,428)
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GlyH-101.cdx

$$$$
KD025 (SLx-2119).cdx
csChFnd80/12291617462D

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>  <Formula> (1,429)
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>  <Target> (1,429)
ROCK

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>  <URL> (1,429)
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>  <CAS Number> (1,429)
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>  <Name> (1,429)
KD025 (SLx-2119).cdx

$$$$
LM-3872.cdx
csChFnd80/12291617462D

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>  <Form> (1,438)
Salt

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$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/12291617462D

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ACP-103

>  <Target> (1,439)
5-HT Receptor

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Free Base

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Pimavanserin (ACP-103).cdx

$$$$
BEC Hydrochloride.cdx
csChFnd80/12291617462D

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>  <Target> (1,440)
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>  <Form> (1,440)
Salt

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http://www.selleckchem.com/products/bec-hydrochloride.html

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BEC Hydrochloride.cdx

$$$$
AZD3965.cdx
csChFnd80/12291617462D

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$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/12291617462D

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1675201-83-8

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PD-1PD-L1 inhibitor 1.cdx

$$$$
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csChFnd80/12291617462D

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C22H21F2N3O

>  <MolWeight> (1,443)
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N/A

>  <Target> (1,443)
S6 Kinase

>  <Form> (1,443)
Free Base

>  <URL> (1,443)
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1627710-50-2

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LJH685.cdx

$$$$
GSK2141795.cdx
csChFnd80/12291617462D

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>  <Formula> (1,444)
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GSK795

>  <Target> (1,444)
Akt

>  <Form> (1,444)
Free Base

>  <URL> (1,444)
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>  <CAS Number> (1,444)
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GSK2141795.cdx

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/12291617462D

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>  <Formula> (1,445)
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>  <Synonyms> (1,445)
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>  <Target> (1,445)
Wnt/beta-catenin

>  <Form> (1,445)
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>  <URL> (1,445)
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>  <CAS Number> (1,445)
853220-52-7(free-base)

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Wnt agonist 1 HCl.cdx

$$$$
MCC950.cdx
csChFnd80/12291617462D

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csChFnd80/12291617462D

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$$$$
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Histone Methyltransferase

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M  END
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$$$$
PLX7904.cdx
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PB04

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Raf

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csChFnd80/12291617462D

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$$$$
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$$$$
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$$$$
Fenbufen.cdx
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Lederfen, CL-82204

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COX

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Free Base

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36330-85-5

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Fenbufen.cdx

$$$$
C-DIM12.cdx
csChFnd80/12291617462D

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$$$$
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M  END
>  <Mol_ID> (1,501)
2472

>  <Formula> (1,501)
C9H10O3

>  <MolWeight> (1,501)
166.1739

>  <Item Name> (1,501)
Ethylparaben

>  <Catalog Number> (1,501)
S4525

>  <Synonyms> (1,501)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (1,501)
Others

>  <Form> (1,501)
Free Base

>  <URL> (1,501)
http://www.selleckchem.com/products/ethylparaben.html

>  <CAS Number> (1,501)
120-47-8

>  <ALogP> (1,501)
1.792

>  <HBA_Count> (1,501)
2

>  <HBD_Count> (1,501)
1

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3

>  <Name> (1,501)
Ethylparaben.cdx

$$$$
Iopamidol.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,502)
2473

>  <Formula> (1,502)
C17H22I3N3O8

>  <MolWeight> (1,502)
777.08529

>  <Item Name> (1,502)
Iopamidol

>  <Catalog Number> (1,502)
S4532

>  <Synonyms> (1,502)
Iopamiro, Isovue, Iopamiron, Niopam, Solutrast

>  <Target> (1,502)
Others

>  <Form> (1,502)
Free Base

>  <URL> (1,502)
http://www.selleckchem.com/products/iopamidol.html

>  <CAS Number> (1,502)
60166-93-0

>  <ALogP> (1,502)
-1.187

>  <HBA_Count> (1,502)
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>  <HBD_Count> (1,502)
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>  <Num_RotatableBonds> (1,502)
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>  <Name> (1,502)
Iopamidol.cdx

$$$$
Nitrofurantoin.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,503)
2474

>  <Formula> (1,503)
C8H6N4O5

>  <MolWeight> (1,503)
238.15704

>  <Item Name> (1,503)
Nitrofurantoin

>  <Catalog Number> (1,503)
S4536

>  <Synonyms> (1,503)
Macrodantin, Furadantine, Furadonine

>  <Target> (1,503)
Others

>  <Form> (1,503)
Free Base

>  <URL> (1,503)
http://www.selleckchem.com/products/nitrofurantoin.html

>  <CAS Number> (1,503)
67-20-9

>  <ALogP> (1,503)
0.105

>  <HBA_Count> (1,503)
4

>  <HBD_Count> (1,503)
1

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>  <Name> (1,503)
Nitrofurantoin.cdx

$$$$
SBI-0640756.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,504)
2475

>  <Formula> (1,504)
C23H14ClFN2O2

>  <MolWeight> (1,504)
404.8208632

>  <Item Name> (1,504)
SBI-0640756

>  <Catalog Number> (1,504)
S8181

>  <Synonyms> (1,504)
N/A

>  <Target> (1,504)
Others

>  <Form> (1,504)
Free Base

>  <URL> (1,504)
http://www.selleckchem.com/products/sbi-0640756.html

>  <CAS Number> (1,504)
N/A

>  <ALogP> (1,504)
4.273

>  <HBA_Count> (1,504)
3

>  <HBD_Count> (1,504)
1

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4

>  <Name> (1,504)
SBI-0640756.cdx

$$$$
Dehydroacetic acid.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,505)
2476

>  <Formula> (1,505)
C8H8O4

>  <MolWeight> (1,505)
168.14672

>  <Item Name> (1,505)
Dehydroacetic acid

>  <Catalog Number> (1,505)
S4522

>  <Synonyms> (1,505)
Biocide 470F, Methylacetopyronone

>  <Target> (1,505)
Others

>  <Form> (1,505)
Free Base

>  <URL> (1,505)
http://www.selleckchem.com/products/dehydroacetic-acid.html

>  <CAS Number> (1,505)
520-45-6

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-0.014

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4

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0

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1

>  <Name> (1,505)
Dehydroacetic acid.cdx

$$$$
DEET.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,506)
2477

>  <Formula> (1,506)
C12H17NO

>  <MolWeight> (1,506)
191.26948

>  <Item Name> (1,506)
DEET

>  <Catalog Number> (1,506)
S4521

>  <Synonyms> (1,506)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (1,506)
Others

>  <Form> (1,506)
Free Base

>  <URL> (1,506)
http://www.selleckchem.com/products/deet.html

>  <CAS Number> (1,506)
134-62-3

>  <ALogP> (1,506)
2.427

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1

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0

>  <Num_RotatableBonds> (1,506)
3

>  <Name> (1,506)
DEET.cdx

$$$$
Acetylleucine.cdx
csChFnd80/12291617462D

 13 12  0  0  0  0  0  0  0  0999 V2000
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2479

>  <Formula> (1,507)
C8H15NO3

>  <MolWeight> (1,507)
173.2096

>  <Item Name> (1,507)
Acetylleucine

>  <Catalog Number> (1,507)
S4514

>  <Synonyms> (1,507)
N-acetyl-L-leucine

>  <Target> (1,507)
Others

>  <Form> (1,507)
Free Base

>  <URL> (1,507)
http://www.selleckchem.com/products/acetylleucine.html

>  <CAS Number> (1,507)
99-15-0

>  <ALogP> (1,507)
0.571

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1

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Acetylleucine.cdx

$$$$
Aceglutamide.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,508)
2480

>  <Formula> (1,508)
C7H12N2O4

>  <MolWeight> (1,508)
188.18118

>  <Item Name> (1,508)
Aceglutamide

>  <Catalog Number> (1,508)
S4512

>  <Synonyms> (1,508)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (1,508)
Others

>  <Form> (1,508)
Free Base

>  <URL> (1,508)
http://www.selleckchem.com/products/aceglutamide.html

>  <CAS Number> (1,508)
2490-97-3

>  <ALogP> (1,508)
-1.587

>  <HBA_Count> (1,508)
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>  <HBD_Count> (1,508)
2

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>  <Name> (1,508)
Aceglutamide.cdx

$$$$
Bucetin.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,509)
2481

>  <Formula> (1,509)
C12H17NO3

>  <MolWeight> (1,509)
223.26828

>  <Item Name> (1,509)
Bucetin

>  <Catalog Number> (1,509)
S4554

>  <Synonyms> (1,509)
N/A

>  <Target> (1,509)
Others

>  <Form> (1,509)
Free Base

>  <URL> (1,509)
http://www.selleckchem.com/products/bucetin.html

>  <CAS Number> (1,509)
1083-57-4

>  <ALogP> (1,509)
1.236

>  <HBA_Count> (1,509)
2

>  <HBD_Count> (1,509)
2

>  <Num_RotatableBonds> (1,509)
5

>  <Name> (1,509)
Bucetin.cdx

$$$$
Bithionol.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,510)
2482

>  <Formula> (1,510)
C12H6Cl4O2S

>  <MolWeight> (1,510)
356.05184

>  <Item Name> (1,510)
Bithionol

>  <Catalog Number> (1,510)
S4552

>  <Synonyms> (1,510)
Actamer

>  <Target> (1,510)
cAMP

>  <Form> (1,510)
Free Base

>  <URL> (1,510)
http://www.selleckchem.com/products/bithionol.html

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97-18-7

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6.122

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0

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2

>  <Name> (1,510)
Bithionol.cdx

$$$$
Resorcinol.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,511)
2483

>  <Formula> (1,511)
C6H6O2

>  <MolWeight> (1,511)
110.11064

>  <Item Name> (1,511)
Resorcinol

>  <Catalog Number> (1,511)
S4579

>  <Synonyms> (1,511)
m-dihydroxybenzene, 3-hydroxyphenol

>  <Target> (1,511)
Others

>  <Form> (1,511)
Free Base

>  <URL> (1,511)
http://www.selleckchem.com/products/resorcinol.html

>  <CAS Number> (1,511)
108-46-3

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1.346

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0

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>  <Name> (1,511)
Resorcinol.cdx

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,512)
2484

>  <Formula> (1,512)
CH7ClN4

>  <MolWeight> (1,512)
110.54608

>  <Item Name> (1,512)
Aminoguanidine (hydrochloride)

>  <Catalog Number> (1,512)
S4548

>  <Synonyms> (1,512)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,512)
Others

>  <Form> (1,512)
Salt

>  <URL> (1,512)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

>  <CAS Number> (1,512)
1937-19-5

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Aminoguanidine (hydrochloride).cdx

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,513)
2485

>  <Formula> (1,513)
C16H29N3O8

>  <MolWeight> (1,513)
391.41676

>  <Item Name> (1,513)
Diethylcarbamazine (citrate)

>  <Catalog Number> (1,513)
S4564

>  <Synonyms> (1,513)
N/A

>  <Target> (1,513)
Others

>  <Form> (1,513)
Free Base

>  <URL> (1,513)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

>  <CAS Number> (1,513)
1642-54-2

>  <ALogP> (1,513)
-3.918

>  <HBA_Count> (1,513)
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>  <HBD_Count> (1,513)
0

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>  <Name> (1,513)
Diethylcarbamazine (citrate).cdx

$$$$
Danthron.cdx
csChFnd80/12291617462D

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M  END
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2486

>  <Formula> (1,514)
C14H8O4

>  <MolWeight> (1,514)
240.21092

>  <Item Name> (1,514)
Danthron

>  <Catalog Number> (1,514)
S4561

>  <Synonyms> (1,514)
chrysazin, Antrapurol

>  <Target> (1,514)
Others

>  <Form> (1,514)
Free Base

>  <URL> (1,514)
http://www.selleckchem.com/products/danthron.html

>  <CAS Number> (1,514)
117-10-2

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Danthron.cdx

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/12291617462D

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M  END
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2488

>  <Formula> (1,515)
C20H32ClNO

>  <MolWeight> (1,515)
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>  <Item Name> (1,515)
Trihexyphenidyl hydrochloride

>  <Catalog Number> (1,515)
S4542

>  <Synonyms> (1,515)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (1,515)
AChR

>  <Form> (1,515)
Salt

>  <URL> (1,515)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

>  <CAS Number> (1,515)
52-49-3

>  <ALogP> (1,515)
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Trihexyphenidyl (hydrochloride).cdx

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,516)
2489

>  <Formula> (1,516)
C14H24Cl2N2O3

>  <MolWeight> (1,516)
339.25796

>  <Item Name> (1,516)
Trimetazidine dihydrochloride

>  <Catalog Number> (1,516)
S4543

>  <Synonyms> (1,516)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (1,516)
Others

>  <Form> (1,516)
Salt

>  <URL> (1,516)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

>  <CAS Number> (1,516)
13171-25-0

>  <ALogP> (1,516)
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1

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>  <Name> (1,516)
Trimetazidine (dihydrochloride).cdx

$$$$
Pantoprazole sodium.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,517)
2490

>  <Formula> (1,517)
C16H14F2N3NaO4S

>  <MolWeight> (1,517)
405.3516364

>  <Item Name> (1,517)
Pantoprazole sodium

>  <Catalog Number> (1,517)
S4538

>  <Synonyms> (1,517)
SKF96022 sodium, BY-1023 sodium

>  <Target> (1,517)
Proton Pump

>  <Form> (1,517)
Free Base

>  <URL> (1,517)
http://www.selleckchem.com/products/pantoprazole-sodium.html

>  <CAS Number> (1,517)
138786-67-1

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>  <Name> (1,517)
Pantoprazole sodium.cdx

$$$$
Salicylic acid.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,518)
2491

>  <Formula> (1,518)
C7H6O3

>  <MolWeight> (1,518)
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>  <Item Name> (1,518)
Salicylic acid

>  <Catalog Number> (1,518)
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>  <Synonyms> (1,518)
2-Hydroxybenzoic acid

>  <Target> (1,518)
COX

>  <Form> (1,518)
Free Base

>  <URL> (1,518)
http://www.selleckchem.com/products/salicylic-acid.html

>  <CAS Number> (1,518)
69-72-7

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Salicylic acid.cdx

$$$$
BI-78D3.cdx
csChFnd80/12291617462D

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Others

>  <Form> (1,523)
Free Base

>  <URL> (1,523)
http://www.selleckchem.com/products/pf-8380.html

>  <CAS Number> (1,523)
1144035-53-9

>  <ALogP> (1,523)
4.106

>  <HBA_Count> (1,523)
5

>  <HBD_Count> (1,523)
1

>  <Num_RotatableBonds> (1,523)
7

>  <Name> (1,523)
PF-8380.cdx

$$$$
Methylene Blue.cdx
csChFnd80/12291617462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    3.0335    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,524)
2497

>  <Formula> (1,524)
C16H18ClN3S

>  <MolWeight> (1,524)
319.85222

>  <Item Name> (1,524)
Methylene Blue

>  <Catalog Number> (1,524)
S4535

>  <Synonyms> (1,524)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (1,524)
Others

>  <Form> (1,524)
Free Base

>  <URL> (1,524)
http://www.selleckchem.com/products/methylene-blue.html

>  <CAS Number> (1,524)
61-73-4

>  <ALogP> (1,524)
0.369

>  <HBA_Count> (1,524)
1

>  <HBD_Count> (1,524)
0

>  <Num_RotatableBonds> (1,524)
1

>  <Name> (1,524)
Methylene Blue.cdx

$$$$
APTSTAT3-9R.cdx
csChFnd80/12291617462D

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C19H27N3O2

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A-366

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S7572

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N/A

>  <Target> (1,532)
Histone Methyltransferase

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Free Base

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1527503-11-2

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A-366.cdx

$$$$
Carsalam.cdx
csChFnd80/12291617462D

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C8H5NO3

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Carsalam

>  <Catalog Number> (1,533)
S4555

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Carbonylsalicylamide

>  <Target> (1,533)
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>  <Form> (1,533)
Free Base

>  <URL> (1,533)
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2037-95-8

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>  <Name> (1,533)
Carsalam.cdx

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/12291617462D

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C12H18O2

>  <MolWeight> (1,534)
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>  <Item Name> (1,534)
Hexylresorcinol

>  <Catalog Number> (1,534)
S4571

>  <Synonyms> (1,534)
4-Hexylresorcinol

>  <Target> (1,534)
Others

>  <Form> (1,534)
Free Base

>  <URL> (1,534)
http://www.selleckchem.com/products/hexylresorcinol.html

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136-77-6

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>  <Name> (1,534)
S4571 Hexylresorcinol.cdx

$$$$
S4569 Fluphenazine (dihydrochloride).cdx
csChFnd80/12291617462D

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2510

>  <Formula> (1,535)
C22H28Cl2F3N3OS

>  <MolWeight> (1,535)
510.4434296

>  <Item Name> (1,535)
Fluphenazine (dihydrochloride)

>  <Catalog Number> (1,535)
S4569

>  <Synonyms> (1,535)
Prolixin

>  <Target> (1,535)
Dopamine Receptor

>  <Form> (1,535)
Salt

>  <URL> (1,535)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

>  <CAS Number> (1,535)
146-56-5

>  <ALogP> (1,535)
5.199

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0

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>  <Name> (1,535)
S4569 Fluphenazine (dihydrochloride).cdx

$$$$
S4566 DL-Panthenol.cdx
csChFnd80/12291617462D

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>  <Formula> (1,536)
C9H19NO4

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>  <Item Name> (1,536)
DL-Panthenol

>  <Catalog Number> (1,536)
S4566

>  <Synonyms> (1,536)
DL-Pantothenol, DL-Pantothenyl alcohol

>  <Target> (1,536)
Others

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Free Base

>  <URL> (1,536)
http://www.selleckchem.com/products/dl-panthenol.html

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16485-10-2

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S4566 DL-Panthenol.cdx

$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/12291617462D

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>  <Item Name> (1,537)
Diiodohydroxyquinoline

>  <Catalog Number> (1,537)
S4565

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Iodoquinol

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>  <Form> (1,537)
Free Base

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83-73-8

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>  <Name> (1,537)
S4565 Diiodohydroxyquinoline.cdx

$$$$
S4559 Cloxiquine.cdx
csChFnd80/12291617462D

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Free Base

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M  END
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>  <Formula> (1,544)
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>  <Item Name> (1,544)
Cephalothin

>  <Catalog Number> (1,544)
S4594

>  <Synonyms> (1,544)
Cefalotin

>  <Target> (1,544)
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>  <Form> (1,544)
Free Base

>  <URL> (1,544)
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58-71-9

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>  <Name> (1,544)
S4594 Cephalothin.cdx

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/12291617462D

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M  END
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>  <Formula> (1,545)
C23H29ClO4

>  <MolWeight> (1,545)
404.92696

>  <Item Name> (1,545)
Chlormadinone acetate

>  <Catalog Number> (1,545)
S4593

>  <Synonyms> (1,545)
Gestafortin

>  <Target> (1,545)
Others

>  <Form> (1,545)
Free Base

>  <URL> (1,545)
http://www.selleckchem.com/products/chlormadinone-acetate.html

>  <CAS Number> (1,545)
302-22-7

>  <ALogP> (1,545)
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>  <HBA_Count> (1,545)
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>  <HBD_Count> (1,545)
0

>  <Num_RotatableBonds> (1,545)
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>  <Name> (1,545)
S4593 Chlormadinone acetate.cdx

$$$$
Tyloxapol.cdx
csChFnd80/12291617462D

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m
A   62
m
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m
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>  <Formula> (1,546)
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>  <Item Name> (1,546)
Tyloxapol

>  <Catalog Number> (1,546)
S4578

>  <Synonyms> (1,546)
Triton WR1339

>  <Target> (1,546)
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>  <Form> (1,546)
Free Base

>  <URL> (1,546)
http://www.selleckchem.com/products/tyloxapol.html

>  <CAS Number> (1,546)
25301-02-4

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Tyloxapol.cdx

$$$$
Halothane.cdx
csChFnd80/12291617462D

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C2HBrClF3

>  <MolWeight> (1,547)
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>  <Item Name> (1,547)
Halothane

>  <Catalog Number> (1,547)
S4570

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Narcotane

>  <Target> (1,547)
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>  <Form> (1,547)
Free Base

>  <URL> (1,547)
http://www.selleckchem.com/products/halothane.html

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151-67-7

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Halothane.cdx

$$$$
Terpin (hydrate).cdx
csChFnd80/12291617462D

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N/A

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Salt

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C7H8O

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Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

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Free Base

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csChFnd80/12291617462D

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2532

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C14H12O2

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Benzyl benzoate

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Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

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Free Base

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120-51-4

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$$$$
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csChFnd80/12291617462D

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Lercanidipine (hydrochloride)

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Zanidip (hydrochloride), Masnidipine (hydrochloride)

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Calcium Channel

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Salt

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132866-11-6

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S4597 Lercanidipine (hydrochloride).cdx

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M  END
>  <Mol_ID> (1,558)
2534

>  <Formula> (1,558)
C16H15N5O7S2

>  <MolWeight> (1,558)
453.4496

>  <Item Name> (1,558)
Cefixime

>  <Catalog Number> (1,558)
S4596

>  <Synonyms> (1,558)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (1,558)
Others

>  <Form> (1,558)
Free Base

>  <URL> (1,558)
http://www.selleckchem.com/products/cefixime.html

>  <CAS Number> (1,558)
79350-37-1

>  <ALogP> (1,558)
-0.651

>  <HBA_Count> (1,558)
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>  <HBD_Count> (1,558)
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>  <Num_RotatableBonds> (1,558)
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>  <Name> (1,558)
S4596 Cefixime.cdx

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,559)
2535

>  <Formula> (1,559)
C14H13N8NaO4S3

>  <MolWeight> (1,559)
476.48899

>  <Item Name> (1,559)
Cefazolin Sodium

>  <Catalog Number> (1,559)
S4595

>  <Synonyms> (1,559)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,559)
Others

>  <Form> (1,559)
Free Base

>  <URL> (1,559)
http://www.selleckchem.com/products/cefazolin-sodium.html

>  <CAS Number> (1,559)
27164-46-1

>  <ALogP> (1,559)
-2.807

>  <HBA_Count> (1,559)
7

>  <HBD_Count> (1,559)
1

>  <Num_RotatableBonds> (1,559)
7

>  <Name> (1,559)
S4595 Cefazolin (sodium).cdx

$$$$
S4591 Nitroxoline.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,560)
2536

>  <Formula> (1,560)
C9H6N2O3

>  <MolWeight> (1,560)
190.15554

>  <Item Name> (1,560)
Nitroxoline

>  <Catalog Number> (1,560)
S4591

>  <Synonyms> (1,560)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (1,560)
Others

>  <Form> (1,560)
Free Base

>  <URL> (1,560)
http://www.selleckchem.com/products/nitroxoline.html

>  <CAS Number> (1,560)
4008-48-4

>  <ALogP> (1,560)
1.668

>  <HBA_Count> (1,560)
1

>  <HBD_Count> (1,560)
1

>  <Num_RotatableBonds> (1,560)
1

>  <Name> (1,560)
S4591 Nitroxoline.cdx

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,561)
2537

>  <Formula> (1,561)
C13H13N3O5S2

>  <MolWeight> (1,561)
355.38942

>  <Item Name> (1,561)
Succinylsulfathiazole

>  <Catalog Number> (1,561)
S4585

>  <Synonyms> (1,561)
Succinylsulphathiazole

>  <Target> (1,561)
Others

>  <Form> (1,561)
Free Base

>  <URL> (1,561)
http://www.selleckchem.com/products/succinylsulfathiazole.html

>  <CAS Number> (1,561)
116-43-8

>  <ALogP> (1,561)
0.28

>  <HBA_Count> (1,561)
5

>  <HBD_Count> (1,561)
2

>  <Num_RotatableBonds> (1,561)
7

>  <Name> (1,561)
S4585 Succinylsulfathiazole.cdx

$$$$
S4584 Butylparaben.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,562)
2538

>  <Formula> (1,562)
C11H14O3

>  <MolWeight> (1,562)
194.22706

>  <Item Name> (1,562)
Butylparaben

>  <Catalog Number> (1,562)
S4584

>  <Synonyms> (1,562)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (1,562)
Others

>  <Form> (1,562)
Free Base

>  <URL> (1,562)
http://www.selleckchem.com/products/butylparaben.html

>  <CAS Number> (1,562)
94-26-8

>  <ALogP> (1,562)
2.772

>  <HBA_Count> (1,562)
2

>  <HBD_Count> (1,562)
1

>  <Num_RotatableBonds> (1,562)
5

>  <Name> (1,562)
S4584 Butylparaben.cdx

$$$$
S4583 Butamben.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,563)
2539

>  <Formula> (1,563)
C11H15NO2

>  <MolWeight> (1,563)
193.2423

>  <Item Name> (1,563)
Butamben

>  <Catalog Number> (1,563)
S4583

>  <Synonyms> (1,563)
Butyl 4-aminobenzoate

>  <Target> (1,563)
Others

>  <Form> (1,563)
Free Base

>  <URL> (1,563)
http://www.selleckchem.com/products/butamben.html

>  <CAS Number> (1,563)
94-25-7

>  <ALogP> (1,563)
2.267

>  <HBA_Count> (1,563)
2

>  <HBD_Count> (1,563)
1

>  <Num_RotatableBonds> (1,563)
5

>  <Name> (1,563)
S4583 Butamben.cdx

$$$$
S4580 Hydroquinone.cdx
csChFnd80/12291617462D

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M  END
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>  <Formula> (1,564)
C6H6O2

>  <MolWeight> (1,564)
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>  <Item Name> (1,564)
Hydroquinone

>  <Catalog Number> (1,564)
S4580

>  <Synonyms> (1,564)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (1,564)
Others

>  <Form> (1,564)
Free Base

>  <URL> (1,564)
http://www.selleckchem.com/products/hydroquinone.html

>  <CAS Number> (1,564)
123-31-9

>  <ALogP> (1,564)
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>  <Name> (1,564)
S4580 Hydroquinone.cdx

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,565)
2541

>  <Formula> (1,565)
C13H12N2O3S

>  <MolWeight> (1,565)
276.31098

>  <Item Name> (1,565)
Sulfabenzamide

>  <Catalog Number> (1,565)
S4576

>  <Synonyms> (1,565)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (1,565)
Others

>  <Form> (1,565)
Free Base

>  <URL> (1,565)
http://www.selleckchem.com/products/sulfabenzamide.html

>  <CAS Number> (1,565)
127-71-9

>  <ALogP> (1,565)
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>  <HBA_Count> (1,565)
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>  <HBD_Count> (1,565)
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>  <Num_RotatableBonds> (1,565)
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>  <Name> (1,565)
S4576 Sulfabenzamide.cdx

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,566)
2542

>  <Formula> (1,566)
C7H9ClN2O

>  <MolWeight> (1,566)
172.61216

>  <Item Name> (1,566)
Pralidoxime (chloride)

>  <Catalog Number> (1,566)
S4575

>  <Synonyms> (1,566)
2-PAM (chloride)

>  <Target> (1,566)
Others

>  <Form> (1,566)
Free Base

>  <URL> (1,566)
http://www.selleckchem.com/products/pralidoxime-chloride.html

>  <CAS Number> (1,566)
51-15-0

>  <ALogP> (1,566)
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>  <HBD_Count> (1,566)
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>  <Name> (1,566)
S4575 Pralidoxime (chloride).cdx

$$$$
Cefuroxime sodium.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,567)
2543

>  <Formula> (1,567)
C16H15N4NaO8S

>  <MolWeight> (1,567)
446.36707

>  <Item Name> (1,567)
Cefuroxime sodium

>  <Catalog Number> (1,567)
S4620

>  <Synonyms> (1,567)
N/A

>  <Target> (1,567)
Others

>  <Form> (1,567)
Free Base

>  <URL> (1,567)
http://www.selleckchem.com/products/cefuroxime-sodium.html

>  <CAS Number> (1,567)
56238-63-2

>  <ALogP> (1,567)
-1.877

>  <HBA_Count> (1,567)
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>  <HBD_Count> (1,567)
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>  <Num_RotatableBonds> (1,567)
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>  <Name> (1,567)
Cefuroxime sodium.cdx

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,568)
2544

>  <Formula> (1,568)
C20H27ClN2O4

>  <MolWeight> (1,568)
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>  <Item Name> (1,568)
Itopride hydrochloride

>  <Catalog Number> (1,568)
S4619

>  <Synonyms> (1,568)
Ganaton, HSR803

>  <Target> (1,568)
AChR

>  <Form> (1,568)
Salt

>  <URL> (1,568)
http://www.selleckchem.com/products/itopride-hydrochloride.html

>  <CAS Number> (1,568)
122892-31-3

>  <ALogP> (1,568)
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>  <HBA_Count> (1,568)
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>  <HBD_Count> (1,568)
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>  <Name> (1,568)
S4619 Itopride hydrochloride.cdx

$$$$
S4574 Piperazine.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,569)
2545

>  <Formula> (1,569)
C4H10N2

>  <MolWeight> (1,569)
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Piperazine

>  <Catalog Number> (1,569)
S4574

>  <Synonyms> (1,569)
1,4-Diazacyclohexane, Diethylenediamine, exahydropyrazine, Piperazidine

>  <Target> (1,569)
Others

>  <Form> (1,569)
Free Base

>  <URL> (1,569)
http://www.selleckchem.com/products/piperazine.html

>  <CAS Number> (1,569)
110-85-0

>  <ALogP> (1,569)
-0.795

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>  <Name> (1,569)
S4574 Piperazine.cdx

$$$$
Sisomicin sulfate.cdx
csChFnd80/12291617462D

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M  END
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>  <Target> (1,570)
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Free Base

>  <URL> (1,570)
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53179-09-2

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Sisomicin sulfate.cdx

$$$$
S4589 Amodiaquin (dihydrochloride dihydrate).cdx
csChFnd80/12291617462D

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Amodiaquin (dihydrochloride dihydrate)

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N/A

>  <Target> (1,571)
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Salt

>  <URL> (1,571)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

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6398-98-7

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S4589 Amodiaquin (dihydrochloride dihydrate).cdx

$$$$
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M  END
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C19H13NO4

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NQDI-1

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S8289

>  <Synonyms> (1,572)
N/A

>  <Target> (1,572)
Caspase

>  <Form> (1,572)
Free Base

>  <URL> (1,572)
http://www.selleckchem.com/products/nqdi-1.html

>  <CAS Number> (1,572)
175026-96-7

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NQDI-1.cdx

$$$$
S4632 Hexachlorophene.cdx
csChFnd80/12291617462D

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M  END
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2550

>  <Formula> (1,573)
C13H6Cl6O2

>  <MolWeight> (1,573)
406.90354

>  <Item Name> (1,573)
Hexachlorophene

>  <Catalog Number> (1,573)
S4632

>  <Synonyms> (1,573)
Hexachlorofen, Fostril, Nabac, pHisoHex

>  <Target> (1,573)
Potassium Channel

>  <Form> (1,573)
Free Base

>  <URL> (1,573)
http://www.selleckchem.com/products/hexachlorophene.html

>  <CAS Number> (1,573)
70-30-4

>  <ALogP> (1,573)
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>  <HBA_Count> (1,573)
0

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2

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2

>  <Name> (1,573)
S4632 Hexachlorophene.cdx

$$$$
S4630 Diazoxide.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,574)
2551

>  <Formula> (1,574)
C8H7ClN2O2S

>  <MolWeight> (1,574)
230.67138

>  <Item Name> (1,574)
Diazoxide

>  <Catalog Number> (1,574)
S4630

>  <Synonyms> (1,574)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,574)
Potassium Channel

>  <Form> (1,574)
Free Base

>  <URL> (1,574)
http://www.selleckchem.com/products/diazoxide.html

>  <CAS Number> (1,574)
364-98-7

>  <ALogP> (1,574)
1.196

>  <HBA_Count> (1,574)
3

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1

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0

>  <Name> (1,574)
S4630 Diazoxide.cdx

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,575)
2552

>  <Formula> (1,575)
C23H21ClO3

>  <MolWeight> (1,575)
380.86404

>  <Item Name> (1,575)
Chlorotrianisene

>  <Catalog Number> (1,575)
S4629

>  <Synonyms> (1,575)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (1,575)
Estrogen/progestogen Receptor

>  <Form> (1,575)
Free Base

>  <URL> (1,575)
http://www.selleckchem.com/products/chlorotrianisene.html

>  <CAS Number> (1,575)
569-57-3

>  <ALogP> (1,575)
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0

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>  <Name> (1,575)
S4629 Chlorotrianisene.cdx

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,576)
2553

>  <Formula> (1,576)
C23H20N2O3S

>  <MolWeight> (1,576)
404.4815

>  <Item Name> (1,576)
(+/-)-Sulfinpyrazone

>  <Catalog Number> (1,576)
S4628

>  <Synonyms> (1,576)
G-28315, NSC 75925

>  <Target> (1,576)
COX

>  <Form> (1,576)
Free Base

>  <URL> (1,576)
http://www.selleckchem.com/products/sulfinpyrazone.html

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57-96-5

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S4628 (+-)-Sulfinpyrazone.cdx

$$$$
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csChFnd80/12291617462D

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2554

>  <Formula> (1,577)
C7H11NO2

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>  <Item Name> (1,577)
Ethosuximide

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S4626

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N/A

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Others

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Free Base

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77-67-8

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S4626 ETHOSUXIMIDE.cdx

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/12291617462D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    4.7484    5.4602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0906    5.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    7.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    8.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    8.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    7.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4942    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  1 11  2  0  0  0  0
  1  7  1  0  0  0  0
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  2 13  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,578)
2555

>  <Formula> (1,578)
C17H20ClNO6S

>  <MolWeight> (1,578)
401.8618

>  <Item Name> (1,578)
Fenoldopam (mesylate)

>  <Catalog Number> (1,578)
S4618

>  <Synonyms> (1,578)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (1,578)
Dopamine Receptor

>  <Form> (1,578)
methanesulfonat

>  <URL> (1,578)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

>  <CAS Number> (1,578)
67227-57-0

>  <ALogP> (1,578)
2.639

>  <HBA_Count> (1,578)
0

>  <HBD_Count> (1,578)
4

>  <Num_RotatableBonds> (1,578)
1

>  <Name> (1,578)
S4618 Fenoldopam (mesylate).cdx

$$$$
S4617 Dextromethorphan hydrobromide hydrate.cdx
csChFnd80/12291617462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6599    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    3.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.0112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
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  6 11  1  0  0  0  0
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  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  6  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,579)
2556

>  <Formula> (1,579)
C18H28BrNO2

>  <MolWeight> (1,579)
370.32442

>  <Item Name> (1,579)
Dextromethorphan (hydrobromide hydrate)

>  <Catalog Number> (1,579)
S4617

>  <Synonyms> (1,579)
Dextromethorphan hydrobromide monohydrate

>  <Target> (1,579)
Others

>  <Form> (1,579)
hydrobromide

>  <URL> (1,579)
http://www.selleckchem.com/products/dextromethorphan-hydrobromide-hydrate.html

>  <CAS Number> (1,579)
6700-34-1

>  <ALogP> (1,579)
3.958

>  <HBA_Count> (1,579)
1

>  <HBD_Count> (1,579)
0

>  <Num_RotatableBonds> (1,579)
1

>  <Name> (1,579)
S4617 Dextromethorphan hydrobromide hydrate.cdx

$$$$
S4616 Nandrolone decanoate.cdx
csChFnd80/12291617462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.3327    2.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    2.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3327    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6672    2.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005    2.8196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6672    4.6349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3327    5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9005    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3891    6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3290    5.2735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1972    7.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3639   10.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1219   12.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4562   12.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9012   14.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    1.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 34  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 10  1  0  0  0  0
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 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
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 13 15  1  0  0  0  0
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 17 20  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,580)
2557

>  <Formula> (1,580)
C28H44O3

>  <MolWeight> (1,580)
428.64716

>  <Item Name> (1,580)
Nandrolone decanoate

>  <Catalog Number> (1,580)
S4616

>  <Synonyms> (1,580)
Deca Durabolin, 19-Nortestosterone decanoate, Retabolil

>  <Target> (1,580)
Others

>  <Form> (1,580)
Free Base

>  <URL> (1,580)
http://www.selleckchem.com/products/nandrolone-decanoate.html

>  <CAS Number> (1,580)
360-70-3

>  <ALogP> (1,580)
7.506

>  <HBA_Count> (1,580)
3

>  <HBD_Count> (1,580)
0

>  <Num_RotatableBonds> (1,580)
10

>  <Name> (1,580)
S4616 Nandrolone decanoate.cdx

$$$$
Tubercidin.cdx
csChFnd80/12291617462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6831    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4686    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 12  1  1  0  0  0
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,581)
2558

>  <Formula> (1,581)
C11H14N4O4

>  <MolWeight> (1,581)
266.25326

>  <Item Name> (1,581)
Tubercidin

>  <Catalog Number> (1,581)
S8095

>  <Synonyms> (1,581)
7-deaza-adenosine

>  <Target> (1,581)
Others

>  <Form> (1,581)
Free Base

>  <URL> (1,581)
http://www.selleckchem.com/products/tubercidin.html

>  <CAS Number> (1,581)
69-33-0

>  <ALogP> (1,581)
-1.103

>  <HBA_Count> (1,581)
3

>  <HBD_Count> (1,581)
4

>  <Num_RotatableBonds> (1,581)
2

>  <Name> (1,581)
Tubercidin.cdx

$$$$
L755507.cdx
csChFnd80/12291617462D

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,587)
2566

>  <Formula> (1,587)
C16H13N3O3

>  <MolWeight> (1,587)
295.29272

>  <Item Name> (1,587)
Mebendazole

>  <Catalog Number> (1,587)
S4610

>  <Synonyms> (1,587)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,587)
Others

>  <Form> (1,587)
Free Base

>  <URL> (1,587)
http://www.selleckchem.com/products/mebendazole.html

>  <CAS Number> (1,587)
31431-39-7

>  <ALogP> (1,587)
3.055

>  <HBA_Count> (1,587)
4

>  <HBD_Count> (1,587)
2

>  <Num_RotatableBonds> (1,587)
4

>  <Name> (1,587)
S4610 Mebendazole.cdx

$$$$
S4605 Folic acid.cdx
csChFnd80/12291617462D

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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,588)
2567

>  <Formula> (1,588)
C19H19N7O6

>  <MolWeight> (1,588)
441.39746

>  <Item Name> (1,588)
Folic acid

>  <Catalog Number> (1,588)
S4605

>  <Synonyms> (1,588)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (1,588)
Others

>  <Form> (1,588)
Free Base

>  <URL> (1,588)
http://www.selleckchem.com/products/folic-acid.html

>  <CAS Number> (1,588)
59-30-3

>  <ALogP> (1,588)
-0.232

>  <HBA_Count> (1,588)
7

>  <HBD_Count> (1,588)
4

>  <Num_RotatableBonds> (1,588)
9

>  <Name> (1,588)
S4605 Folic acid.cdx

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/12291617462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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A   27
0.5H2O
M  END
>  <Mol_ID> (1,589)
2568

>  <Formula> (1,589)
C18H20FN3O4R

>  <MolWeight> (1,589)
361.3675032

>  <Item Name> (1,589)
Levofloxacin hydrate

>  <Catalog Number> (1,589)
S4604

>  <Synonyms> (1,589)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate,

>  <Target> (1,589)
Others

>  <Form> (1,589)
hydrate

>  <URL> (1,589)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

>  <CAS Number> (1,589)
138199-71-0

>  <ALogP> (1,589)
-0.64

>  <HBA_Count> (1,589)
3

>  <HBD_Count> (1,589)
0

>  <Num_RotatableBonds> (1,589)
2

>  <Name> (1,589)
S4604 Levofloxacin hydrate.cdx

$$$$
S4603 Gallic acid.cdx
csChFnd80/12291617462D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,590)
2569

>  <Formula> (1,590)
C7H6O5

>  <MolWeight> (1,590)
170.11954

>  <Item Name> (1,590)
Gallic acid

>  <Catalog Number> (1,590)
S4603

>  <Synonyms> (1,590)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,590)
Others

>  <Form> (1,590)
Free Base

>  <URL> (1,590)
http://www.selleckchem.com/products/gallic-acid.html

>  <CAS Number> (1,590)
149-91-7

>  <ALogP> (1,590)
0.733

>  <HBA_Count> (1,590)
1

>  <HBD_Count> (1,590)
3

>  <Num_RotatableBonds> (1,590)
1

>  <Name> (1,590)
S4603 Gallic acid.cdx

$$$$
S4609 Diflunisal.cdx
csChFnd80/12291617462D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,591)
2570

>  <Formula> (1,591)
C13H8F2O3

>  <MolWeight> (1,591)
250.1976264

>  <Item Name> (1,591)
Diflunisal

>  <Catalog Number> (1,591)
S4609

>  <Synonyms> (1,591)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (1,591)
COX

>  <Form> (1,591)
Free Base

>  <URL> (1,591)
http://www.selleckchem.com/products/diflunisal.html

>  <CAS Number> (1,591)
22494-42-4

>  <ALogP> (1,591)
3.147

>  <HBA_Count> (1,591)
1

>  <HBD_Count> (1,591)
1

>  <Num_RotatableBonds> (1,591)
2

>  <Name> (1,591)
S4609 Diflunisal.cdx

$$$$
S4638 Desogestrel.cdx
csChFnd80/12291617462D

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bromide

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3166-62-9

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S4624 Methylbenactyzine Bromide.cdx

$$$$
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csChFnd80/12291617462D

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S4656 Parecoxib.cdx

$$$$
S4653 L-Ornithine.cdx
csChFnd80/12291617462D

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S4653 L-Ornithine.cdx

$$$$
S4652 Sulisobenzone.cdx
csChFnd80/12291617462D

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$$$$
S4647 Cefmenoxime hydrochloride.cdx
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>  <Formula> (1,600)
C32H35ClN18O10S6

>  <MolWeight> (1,600)
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>  <Item Name> (1,600)
Cefmenoxime hydrochloride

>  <Catalog Number> (1,600)
S4647

>  <Synonyms> (1,600)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (1,600)
Others

>  <Form> (1,600)
hydrochloride

>  <URL> (1,600)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

>  <CAS Number> (1,600)
75738-58-8

>  <ALogP> (1,600)
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S4647 Cefmenoxime hydrochloride.cdx

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/12291617462D

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2581

>  <Formula> (1,601)
C20H37NaO7S

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444.55835

>  <Item Name> (1,601)
Docusate Sodium

>  <Catalog Number> (1,601)
S4588

>  <Synonyms> (1,601)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (1,601)
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>  <Form> (1,601)
sodium salt

>  <URL> (1,601)
http://www.selleckchem.com/products/docusate-sodium.html

>  <CAS Number> (1,601)
577-11-7

>  <ALogP> (1,601)
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0

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S4588 Docusate (Sodium).cdx

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,602)
2582

>  <Formula> (1,602)
C4H6N2

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82.10384

>  <Item Name> (1,602)
Fomepizole (Antizol)

>  <Catalog Number> (1,602)
S1717

>  <Synonyms> (1,602)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (1,602)
5-alpha Reductase

>  <Form> (1,602)
Free Base

>  <URL> (1,602)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

>  <CAS Number> (1,602)
7554-65-6

>  <ALogP> (1,602)
0.76

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1

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1

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>  <Name> (1,602)
FOMEPIZOLE (fomepizole).cdx

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/12291617462D

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2583

>  <Formula> (1,603)
C17H16N2O3

>  <MolWeight> (1,603)
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>  <Item Name> (1,603)
Eslicarbazepine Acetate

>  <Catalog Number> (1,603)
S4657

>  <Synonyms> (1,603)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (1,603)
Others

>  <Form> (1,603)
Free Base

>  <URL> (1,603)
http://www.selleckchem.com/products/eslicarbazepine-acetate.html

>  <CAS Number> (1,603)
236395-14-5

>  <ALogP> (1,603)
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>  <Name> (1,603)
S4657 Eslicarbazepine Acetate.cdx

$$$$
S4645 Armodafinil.cdx
csChFnd80/12291617462D

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2586

>  <Formula> (1,604)
C15H15NO2S

>  <MolWeight> (1,604)
273.3501

>  <Item Name> (1,604)
Armodafinil

>  <Catalog Number> (1,604)
S4645

>  <Synonyms> (1,604)
CEP-10953, CRL 40982, Armodafinil

>  <Target> (1,604)
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Free Base

>  <URL> (1,604)
http://www.selleckchem.com/products/armodafinil.html

>  <CAS Number> (1,604)
112111-43-0

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S4645 Armodafinil.cdx

$$$$
S4644 Zolpidem.cdx
csChFnd80/12291617462D

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Ambien, Zolpidemum, Lorex

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GABA Receptor

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$$$$
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>  <Item Name> (1,606)
Tedizolid Phosphate

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>  <Synonyms> (1,606)
TR-701FA

>  <Target> (1,606)
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>  <Form> (1,606)
phosphate

>  <URL> (1,606)
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S4641 Tedizolid Phosphate.cdx

$$$$
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>  <Formula> (1,607)
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Sodium sulfadiazine

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>  <Target> (1,607)
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S4634 SULFADIAZINE SODIUM.cdx

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S4606 Glutathione.cdx

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>  <Formula> (1,609)
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Irgasan, Cloxifenolum

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Free Base

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S4562 Dehydrocholic acid.cdx

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S4550 Azelaic acid.cdx
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M  END
>  <Mol_ID> (1,615)
2598

>  <Formula> (1,615)
C9H16O4

>  <MolWeight> (1,615)
188.22094

>  <Item Name> (1,615)
Azelaic acid

>  <Catalog Number> (1,615)
S4550

>  <Synonyms> (1,615)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (1,615)
Others

>  <Form> (1,615)
Free Base

>  <URL> (1,615)
http://www.selleckchem.com/products/azelaic-acid.html

>  <CAS Number> (1,615)
123-99-9

>  <ALogP> (1,615)
1.921

>  <HBA_Count> (1,615)
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>  <HBD_Count> (1,615)
0

>  <Num_RotatableBonds> (1,615)
8

>  <Name> (1,615)
S4550 Azelaic acid.cdx

$$$$
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,616)
2599

>  <Formula> (1,616)
C14H12O4

>  <MolWeight> (1,616)
244.24268

>  <Item Name> (1,616)
2,2¡ä-Dihydroxy-4-methoxybenzophenone

>  <Catalog Number> (1,616)
S4607

>  <Synonyms> (1,616)
Dioxybenzone, Dioxybenzon, Advastab 47, Cyasorb UV 24, Benzophenone-8

>  <Target> (1,616)
Others

>  <Form> (1,616)
Free Base

>  <URL> (1,616)
http://www.selleckchem.com/products/2-2-dihydroxy-4-methoxybenzophenone.html

>  <CAS Number> (1,616)
131-53-3

>  <ALogP> (1,616)
2.733

>  <HBA_Count> (1,616)
2

>  <HBD_Count> (1,616)
2

>  <Num_RotatableBonds> (1,616)
3

>  <Name> (1,616)
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx

$$$$
S4677 Fluoxymesterone.cdx
csChFnd80/12291617462D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,617)
2601

>  <Formula> (1,617)
C20H29FO3

>  <MolWeight> (1,617)
336.4408632

>  <Item Name> (1,617)
Fluoxymesterone

>  <Catalog Number> (1,617)
S4677

>  <Synonyms> (1,617)
Halotestin, Fluoximesterone, Testoral, Ora-Testryl

>  <Target> (1,617)
Androgen Receptor

>  <Form> (1,617)
Free Base

>  <URL> (1,617)
http://www.selleckchem.com/products/fluoxymesterone.html

>  <CAS Number> (1,617)
76-43-7

>  <ALogP> (1,617)
2.637

>  <HBA_Count> (1,617)
1

>  <HBD_Count> (1,617)
1

>  <Num_RotatableBonds> (1,617)
0

>  <Name> (1,617)
S4677 Fluoxymesterone.cdx

$$$$
S4675 Tiagabine.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,618)
2602

>  <Formula> (1,618)
C20H25NO2S2

>  <MolWeight> (1,618)
375.548

>  <Item Name> (1,618)
Tiagabine

>  <Catalog Number> (1,618)
S4675

>  <Synonyms> (1,618)
Gabitril, NO050328, NO328, TGB

>  <Target> (1,618)
GABA Receptor

>  <Form> (1,618)
Free Base

>  <URL> (1,618)
http://www.selleckchem.com/products/tiagabine.html

>  <CAS Number> (1,618)
115103-54-3

>  <ALogP> (1,618)
2.252

>  <HBA_Count> (1,618)
1

>  <HBD_Count> (1,618)
0

>  <Num_RotatableBonds> (1,618)
6

>  <Name> (1,618)
S4675 Tiagabine.cdx

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/12291617462D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,619)
2603

>  <Formula> (1,619)
C27H40O4

>  <MolWeight> (1,619)
428.6041

>  <Item Name> (1,619)
Hydroxyprogesterone caproate

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17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

>  <Target> (1,619)
Others

>  <Form> (1,619)
Free Base

>  <URL> (1,619)
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>  <CAS Number> (1,619)
630-56-8

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S4674 Hydroxyprogesterone caproate.cdx

$$$$
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Revatio, UK-92480, Viagra

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PDE

>  <Form> (1,620)
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>  <URL> (1,620)
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S4684 Sildenafil.cdx

$$$$
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>  <Formula> (1,621)
C23H34N6O7S2

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Sildenafil Mesylate

>  <Catalog Number> (1,621)
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>  <Synonyms> (1,621)
N/A

>  <Target> (1,621)
PDE

>  <Form> (1,621)
methanesulfonat

>  <URL> (1,621)
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>  <CAS Number> (1,621)
1308285-21-3

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$$$$
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>  <Formula> (1,622)
C9H10Cl3N3O

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Guanfacine Hydrochloride

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Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

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5-HT Receptor

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hydrochloride

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S4693 Guanfacine Hydrochloride.cdx

$$$$
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S4691

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>  <Target> (1,623)
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Free Base

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S4691 Oxybenzone.cdx

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M  END
>  <Mol_ID> (1,624)
2609

>  <Formula> (1,624)
C20H29N2NaO11S

>  <MolWeight> (1,624)
528.50583

>  <Item Name> (1,624)
Sivelestat sodium

>  <Catalog Number> (1,624)
S4666

>  <Synonyms> (1,624)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,624)
Serine Protease

>  <Form> (1,624)
sodium salt

>  <URL> (1,624)
http://www.selleckchem.com/products/sivelestat-sodium.html

>  <CAS Number> (1,624)
201677-61-4

>  <ALogP> (1,624)
0.018

>  <HBA_Count> (1,624)
5

>  <HBD_Count> (1,624)
2

>  <Num_RotatableBonds> (1,624)
9

>  <Name> (1,624)
S4666 Sivelestat sodium.cdx

$$$$
S4664 Molsidomine.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,625)
2610

>  <Formula> (1,625)
C9H14N4O4

>  <MolWeight> (1,625)
242.23186

>  <Item Name> (1,625)
Molsidomine

>  <Catalog Number> (1,625)
S4664

>  <Synonyms> (1,625)
SIN-10, Corvaton, Morsydomine

>  <Target> (1,625)
Others

>  <Form> (1,625)
inner salt

>  <URL> (1,625)
http://www.selleckchem.com/products/molsidomine.html

>  <CAS Number> (1,625)
25717-80-0

>  <ALogP> (1,625)
0.42

>  <HBA_Count> (1,625)
5

>  <HBD_Count> (1,625)
0

>  <Num_RotatableBonds> (1,625)
4

>  <Name> (1,625)
S4664 Molsidomine.cdx

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,626)
2611

>  <Formula> (1,626)
C20H26ClNO2S2

>  <MolWeight> (1,626)
412.00894

>  <Item Name> (1,626)
Tiagabine hydrochloride

>  <Catalog Number> (1,626)
S4661

>  <Synonyms> (1,626)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (1,626)
GABA Receptor

>  <Form> (1,626)
hydrochloride

>  <URL> (1,626)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

>  <CAS Number> (1,626)
145821-59-6

>  <ALogP> (1,626)
2.634

>  <HBA_Count> (1,626)
1

>  <HBD_Count> (1,626)
0

>  <Num_RotatableBonds> (1,626)
6

>  <Name> (1,626)
S4661 Tiagabine (hydrochloride).cdx

$$$$
S4659 Nandrolone.cdx
csChFnd80/12291617462D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,627)
2613

>  <Formula> (1,627)
C18H26O2

>  <MolWeight> (1,627)
274.39784

>  <Item Name> (1,627)
Nandrolone

>  <Catalog Number> (1,627)
S4659

>  <Synonyms> (1,627)
Nandrolone, 19-Norandrostenolone, Norandrostenolone, Menidrabol, Nandrolon, Oestrenolon

>  <Target> (1,627)
Others

>  <Form> (1,627)
Free Base

>  <URL> (1,627)
http://www.selleckchem.com/products/nandrolone.html

>  <CAS Number> (1,627)
434-22-0

>  <ALogP> (1,627)
3.267

>  <HBA_Count> (1,627)
1

>  <HBD_Count> (1,627)
1

>  <Num_RotatableBonds> (1,627)
0

>  <Name> (1,627)
S4659 Nandrolone.cdx

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,628)
2614

>  <Formula> (1,628)
C20H26N2O2

>  <MolWeight> (1,628)
326.43264

>  <Item Name> (1,628)
Hydroquinidine

>  <Catalog Number> (1,628)
S4658

>  <Synonyms> (1,628)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (1,628)
Others

>  <Form> (1,628)
Free Base

>  <URL> (1,628)
http://www.selleckchem.com/products/hydroquinidine.html

>  <CAS Number> (1,628)
1435-55-8

>  <ALogP> (1,628)
3.124

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4

>  <Name> (1,628)
S4658 Hydroquinidine.cdx

$$$$
S4651 Etoricoxib.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,629)
2617

>  <Formula> (1,629)
C18H15ClN2O2S

>  <MolWeight> (1,629)
358.8419

>  <Item Name> (1,629)
Etoricoxib

>  <Catalog Number> (1,629)
S4651

>  <Synonyms> (1,629)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,629)
COX

>  <Form> (1,629)
Free  Base

>  <URL> (1,629)
http://www.selleckchem.com/products/etoricoxib.html

>  <CAS Number> (1,629)
202409-33-4

>  <ALogP> (1,629)
3.467

>  <HBA_Count> (1,629)
4

>  <HBD_Count> (1,629)
0

>  <Num_RotatableBonds> (1,629)
3

>  <Name> (1,629)
S4651 Etoricoxib.cdx

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,630)
2618

>  <Formula> (1,630)
C20H26N2O2

>  <MolWeight> (1,630)
326.43264

>  <Item Name> (1,630)
Dantrolene sodium

>  <Catalog Number> (1,630)
S4648

>  <Synonyms> (1,630)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (1,630)
Others

>  <Form> (1,630)
sodium salt

>  <URL> (1,630)
http://www.selleckchem.com/products/dantrolene-sodium.html

>  <CAS Number> (1,630)
24868-20-0

>  <ALogP> (1,630)
3.124

>  <HBA_Count> (1,630)
2

>  <HBD_Count> (1,630)
1

>  <Num_RotatableBonds> (1,630)
4

>  <Name> (1,630)
S4658 Hydroquinidine.cdx

$$$$
S4646 Ciclesonide.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,631)
2619

>  <Formula> (1,631)
C32H44O7

>  <MolWeight> (1,631)
540.68756

>  <Item Name> (1,631)
Ciclesonide

>  <Catalog Number> (1,631)
S4646

>  <Synonyms> (1,631)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,631)
Others

>  <Form> (1,631)
Free Base

>  <URL> (1,631)
http://www.selleckchem.com/products/ciclesonide.html

>  <CAS Number> (1,631)
126544-47-6

>  <ALogP> (1,631)
4.696

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>  <Name> (1,631)
S4646 Ciclesonide.cdx

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,632)
2620

>  <Formula> (1,632)
C20H21ClFNO3S

>  <MolWeight> (1,632)
409.9020432

>  <Item Name> (1,632)
Prasugrel Hydrochloride

>  <Catalog Number> (1,632)
S4637

>  <Synonyms> (1,632)
Prasugrel HCl, LY 640315

>  <Target> (1,632)
P2 Receptor

>  <Form> (1,632)
hydrochloride

>  <URL> (1,632)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

>  <CAS Number> (1,632)
389574-19-0

>  <ALogP> (1,632)
4.183

>  <HBA_Count> (1,632)
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>  <HBD_Count> (1,632)
0

>  <Num_RotatableBonds> (1,632)
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>  <Name> (1,632)
S4637 Prasugrel Hydrochloride.cdx

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,633)
2621

>  <Formula> (1,633)
C22H34N6O16S4

>  <MolWeight> (1,633)
766.79596

>  <Item Name> (1,633)
Ademetionine disulfate tosylate

>  <Catalog Number> (1,633)
S4515

>  <Synonyms> (1,633)
N/A

>  <Target> (1,633)
Others

>  <Form> (1,633)
Salt

>  <URL> (1,633)
http://www.selleckchem.com/products/ademetionine-disulfate-tosylate.html

>  <CAS Number> (1,633)
97540-22-2

>  <ALogP> (1,633)
-2.814

>  <HBA_Count> (1,633)
4

>  <HBD_Count> (1,633)
4

>  <Num_RotatableBonds> (1,633)
8

>  <Name> (1,633)
s4515 Ademetionine Ademetionine disulfate tosylate.cdx

$$$$
S4695 D panthenol.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,634)
2622

>  <Formula> (1,634)
C9H19NO4

>  <MolWeight> (1,634)
205.25146

>  <Item Name> (1,634)
D panthenol

>  <Catalog Number> (1,634)
S4695

>  <Synonyms> (1,634)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,634)
Others

>  <Form> (1,634)
Free Base

>  <URL> (1,634)
http://www.selleckchem.com/products/d-panthenol.html

>  <CAS Number> (1,634)
81-13-0

>  <ALogP> (1,634)
-1.266

>  <HBA_Count> (1,634)
1

>  <HBD_Count> (1,634)
4

>  <Num_RotatableBonds> (1,634)
6

>  <Name> (1,634)
S4695 D panthenol.cdx

$$$$
S4682 Loxoprofen.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,635)
2623

>  <Formula> (1,635)
C15H18O3

>  <MolWeight> (1,635)
246.30162

>  <Item Name> (1,635)
Loxoprofen

>  <Catalog Number> (1,635)
S4682

>  <Synonyms> (1,635)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,635)
COX

>  <Form> (1,635)
Free Base

>  <URL> (1,635)
http://www.selleckchem.com/products/loxoprofen.html

>  <CAS Number> (1,635)
68767-14-6

>  <ALogP> (1,635)
2.936

>  <HBA_Count> (1,635)
2

>  <HBD_Count> (1,635)
0

>  <Num_RotatableBonds> (1,635)
4

>  <Name> (1,635)
S4682 Loxoprofen.cdx

$$$$
S4680 Protirelin.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,636)
2624

>  <Formula> (1,636)
C16H22N6O4

>  <MolWeight> (1,636)
362.38368

>  <Item Name> (1,636)
Protirelin

>  <Catalog Number> (1,636)
S4680

>  <Synonyms> (1,636)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (1,636)
Others

>  <Form> (1,636)
Free Base

>  <URL> (1,636)
http://www.selleckchem.com/products/protirelin.html

>  <CAS Number> (1,636)
24305-27-9

>  <ALogP> (1,636)
-2.391

>  <HBA_Count> (1,636)
5

>  <HBD_Count> (1,636)
4

>  <Num_RotatableBonds> (1,636)
6

>  <Name> (1,636)
S4680 Protirelin.cdx

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/12291617462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    2.0984    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3257    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339    2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7423    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.7037    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,637)
2625

>  <Formula> (1,637)
C18H20N3NaO3S

>  <MolWeight> (1,637)
381.42447

>  <Item Name> (1,637)
Rebeprazole sodium

>  <Catalog Number> (1,637)
S4665

>  <Synonyms> (1,637)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,637)
Proton Pump

>  <Form> (1,637)
sodium salt

>  <URL> (1,637)
http://www.selleckchem.com/products/rebeprazole-sodium.html

>  <CAS Number> (1,637)
117976-90-6

>  <ALogP> (1,637)
2.47

>  <HBA_Count> (1,637)
5

>  <HBD_Count> (1,637)
0

>  <Num_RotatableBonds> (1,637)
8

>  <Name> (1,637)
S4665 Rebeprazole sodium.cdx

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/12291617462D

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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  3 38  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  6  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
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 16 22  1  0  0  0  0
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 22 26  1  0  0  0  0
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 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,638)
2626

>  <Formula> (1,638)
C31H47NaO6

>  <MolWeight> (1,638)
538.69105

>  <Item Name> (1,638)
Fusidate Sodium

>  <Catalog Number> (1,638)
S4663

>  <Synonyms> (1,638)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (1,638)
Others

>  <Form> (1,638)
sodium salt

>  <URL> (1,638)
http://www.selleckchem.com/products/fusidate-sodium.html

>  <CAS Number> (1,638)
751-94-0

>  <ALogP> (1,638)
3.623

>  <HBA_Count> (1,638)
2

>  <HBD_Count> (1,638)
2

>  <Num_RotatableBonds> (1,638)
6

>  <Name> (1,638)
S4663 Fusidate Sodium.cdx

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/12291617462D

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  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,639)
2627

>  <Formula> (1,639)
C9H5ClINO

>  <MolWeight> (1,639)
305.49957

>  <Item Name> (1,639)
5-Chloro-8-hydroxy-7-iodoquinoline

>  <Catalog Number> (1,639)
S4601

>  <Synonyms> (1,639)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (1,639)
Others

>  <Form> (1,639)
Free Base

>  <URL> (1,639)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

>  <CAS Number> (1,639)
130-26-7

>  <ALogP> (1,639)
3.016

>  <HBA_Count> (1,639)
1

>  <HBD_Count> (1,639)
1

>  <Num_RotatableBonds> (1,639)
0

>  <Name> (1,639)
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx

$$$$
S4685 Efavirenz.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,640)
2628

>  <Formula> (1,640)
C14H9ClF3NO2

>  <MolWeight> (1,640)
315.6749696

>  <Item Name> (1,640)
Efavirenz

>  <Catalog Number> (1,640)
S4685

>  <Synonyms> (1,640)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,640)
Reverse Transcriptase

>  <Form> (1,640)
Free Base

>  <URL> (1,640)
http://www.selleckchem.com/products/efavirenz.html

>  <CAS Number> (1,640)
154598-52-4

>  <ALogP> (1,640)
4.381

>  <HBA_Count> (1,640)
2

>  <HBD_Count> (1,640)
1

>  <Num_RotatableBonds> (1,640)
3

>  <Name> (1,640)
S4685 Efavirenz.cdx

$$$$
TRx0237 (LMTX).cdx
csChFnd80/12291617462D

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N/A

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methanesulfonat

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arbinoxaMine Maleate

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>  <Target> (1,642)
Histamine Receptor

>  <Form> (1,642)
maleate

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3505-38-2

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S4696 ArbinoxaMine Maleate.cdx

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csChFnd80/12291617462D

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C9H12ClNO2

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Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

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Sodium Channel

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hydrochloride

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23239-88-5

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Procaine

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Procaine, Novocaine, Vitamin H3, Duracaine, Spinocaine

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Sodium Channel

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Free Base

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59-46-1

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M  END
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2635

>  <Formula> (1,646)
C19H27NO3

>  <MolWeight> (1,646)
317.42258

>  <Item Name> (1,646)
Tetrabenazine (Nitoman, Xenazine)

>  <Catalog Number> (1,646)
S1789

>  <Synonyms> (1,646)
N/A

>  <Target> (1,646)
5-alpha Reductase

>  <Form> (1,646)
Free Base

>  <URL> (1,646)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

>  <CAS Number> (1,646)
58-46-8

>  <ALogP> (1,646)
3.365

>  <HBA_Count> (1,646)
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>  <HBD_Count> (1,646)
0

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>  <Name> (1,646)
XENAZINE (tetrabenazine).cdx

$$$$
S4690 Vitamin E.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,647)
2636

>  <Formula> (1,647)
C29H50O2

>  <MolWeight> (1,647)
430.7061

>  <Item Name> (1,647)
Vitamin E

>  <Catalog Number> (1,647)
S4686

>  <Synonyms> (1,647)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,647)
Others

>  <Form> (1,647)
Free Base

>  <URL> (1,647)
http://www.selleckchem.com/products/vitamin-e.html

>  <CAS Number> (1,647)
59-02-9

>  <ALogP> (1,647)
10.44

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1

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12

>  <Name> (1,647)
S4690 Vitamin E.cdx

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/12291617462D

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>  <Mol_ID> (1,648)
2637

>  <Formula> (1,648)
C24H40O4

>  <MolWeight> (1,648)
392.572

>  <Item Name> (1,648)
Deoxycholic acid

>  <Catalog Number> (1,648)
S4689

>  <Synonyms> (1,648)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (1,648)
Others

>  <Form> (1,648)
Free Base

>  <URL> (1,648)
http://www.selleckchem.com/products/deoxycholic-acid.html

>  <CAS Number> (1,648)
83-44-3

>  <ALogP> (1,648)
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1

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2

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>  <Name> (1,648)
S4689 Deoxycholic acid.cdx

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/12291617462D

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2639

>  <Formula> (1,649)
C18H27N3O3

>  <MolWeight> (1,649)
333.42528

>  <Item Name> (1,649)
Saxagliptin hydrate

>  <Catalog Number> (1,649)
S4697

>  <Synonyms> (1,649)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (1,649)
DPP-4

>  <Form> (1,649)
hydrate

>  <URL> (1,649)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <CAS Number> (1,649)
945667-22-1

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>  <Name> (1,649)
S4697 Saxagliptin hydrate.cdx

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/12291617462D

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2.5HBr
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DPP-4

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AC1LYELL

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Atazanavir.cdx
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   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
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 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (1,654)
2644

>  <Formula> (1,654)
C38H52N6O7

>  <MolWeight> (1,654)
704.85548

>  <Item Name> (1,654)
Atazanavir

>  <Catalog Number> (1,654)
S4662

>  <Synonyms> (1,654)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,654)
HIV Protease

>  <Form> (1,654)
Free Base

>  <URL> (1,654)
http://www.selleckchem.com/products/atazanavir-reyataz.html

>  <CAS Number> (1,654)
198904-31-3

>  <ALogP> (1,654)
4.69

>  <HBA_Count> (1,654)
7

>  <HBD_Count> (1,654)
5

>  <Num_RotatableBonds> (1,654)
18

>  <Name> (1,654)
Atazanavir.cdx

$$$$
Kanamycin sulfate.cdx
csChFnd80/12291617462D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 16 24  1  1  0  0  0
 20 25  1  1  0  0  0
 18 26  1  1  0  0  0
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  3 29  1  6  0  0  0
  9 30  1  6  0  0  0
 19 31  1  6  0  0  0
 21 32  1  6  0  0  0
 26 33  1  0  0  0  0
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 13 35  1  6  0  0  0
 36 37  2  0  0  0  0
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 36 39  1  0  0  0  0
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M  END
>  <Mol_ID> (1,655)
2645

>  <Formula> (1,655)
C18H38N4O15S

>  <MolWeight> (1,655)
582.57712

>  <Item Name> (1,655)
Kanamycin sulfate

>  <Catalog Number> (1,655)
S2315

>  <Synonyms> (1,655)
Kanamycin monosulfate

>  <Target> (1,655)
HIV Protease

>  <Form> (1,655)
sulfate

>  <URL> (1,655)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

>  <CAS Number> (1,655)
25389-94-0

>  <ALogP> (1,655)
-7.751

>  <HBA_Count> (1,655)
4

>  <HBD_Count> (1,655)
11

>  <Num_RotatableBonds> (1,655)
6

>  <Name> (1,655)
Kanamycin sulfate.cdx

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/12291617462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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  1 12  1  0  0  0  0
  7 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,656)
2646

>  <Formula> (1,656)
C15H10O4

>  <MolWeight> (1,656)
254.2375

>  <Item Name> (1,656)
7,8-Dihydroxyflavone

>  <Catalog Number> (1,656)
S8319

>  <Synonyms> (1,656)
7,8-DHF

>  <Target> (1,656)
Trk receptor

>  <Form> (1,656)
Free Base

>  <URL> (1,656)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

>  <CAS Number> (1,656)
38183-03-8

>  <ALogP> (1,656)
2.652

>  <HBA_Count> (1,656)
2

>  <HBD_Count> (1,656)
2

>  <Num_RotatableBonds> (1,656)
1

>  <Name> (1,656)
7,8-Dihydroxyflavone.cdx

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/12291617462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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MK-4827(Niraparib) tosylate

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Niraparib tosylate, MK 4827 tosylate

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PARP

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4-?methylbenzen

>  <URL> (1,657)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

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1038915-73-9

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MK-4827(Niraparib) tosylate.cdx

$$$$
Polymyxin B sulphate.cdx
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2648

>  <Formula> (1,658)
C56H100N16O17S

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Polymyxin B sulphate

>  <Catalog Number> (1,658)
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Aerosporin, PMB, Poly-RX

>  <Target> (1,658)
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sulfate

>  <URL> (1,658)
http://www.selleckchem.com/products/Polymyxin-B-sulphate.html

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1405-20-5, 4135-11-9 (free base)

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Polymyxin B sulphate.cdx

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/12291617462D

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N/A

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HDAC

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Free Base

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ITSA-1 (ITSA1).cdx

$$$$
MLR-1023.cdx
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csChFnd80/12291617462D

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Ellagic acid.cdx
csChFnd80/12291617462D

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ofloxacin.cdx
csChFnd80/12291617462D

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ofloxacin.cdx

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CHIBROXIN (norfloxacin).cdx
csChFnd80/12291617462D

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Norfloxacin (Norxacin)

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Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin

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Free Base

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CHIBROXIN (norfloxacin).cdx

$$$$
Amikacin hydrate.cdx
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$$$$
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M  END
>  <Mol_ID> (1,688)
2694

>  <Formula> (1,688)
C22H26N2O2

>  <MolWeight> (1,688)
350.45404

>  <Item Name> (1,688)
Vinpocetine (Cavinton)

>  <Catalog Number> (1,688)
S2110

>  <Synonyms> (1,688)
N/A

>  <Target> (1,688)
Sodium Channel

>  <Form> (1,688)
Free Base

>  <URL> (1,688)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

>  <CAS Number> (1,688)
42971-09-5

>  <ALogP> (1,688)
4.294

>  <Num_RotatableBonds> (1,688)
4

>  <Name> (1,688)
Vinpocetine.cdx

$$$$
Chlortetracycline HCl.cdx
csChFnd80/12291617462D

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M  END
>  <Mol_ID> (1,689)
2696

>  <Formula> (1,689)
C22H24Cl2N2O8

>  <MolWeight> (1,689)
515.34056

>  <Item Name> (1,689)
Chlortetracycline HCl

>  <Catalog Number> (1,689)
S4156

>  <Synonyms> (1,689)
N/A

>  <Target> (1,689)
Others

>  <Form> (1,689)
HCl

>  <URL> (1,689)
http://www.selleckchem.com/products/chlortetracycline-hcl.html

>  <CAS Number> (1,689)
64-72-2

>  <ALogP> (1,689)
0.152

>  <Num_RotatableBonds> (1,689)
2

>  <Name> (1,689)
Chlortetracycline HCl.cdx

$$$$
Colistin sulfate.cdx
csChFnd80/12291617462D

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  6  1  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 12  7  2  0  0  0  0
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 13 14  2  0  0  0  0
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 18 13  1  0  0  0  0
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 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,695)
2706

>  <Formula> (1,695)
C18H12N4OS

>  <MolWeight> (1,695)
332.37908

>  <Item Name> (1,695)
SCR7

>  <Catalog Number> (1,695)
S7742

>  <Synonyms> (1,695)
N/A

>  <Target> (1,695)
DNA/RNA Synthesis

>  <Form> (1,695)
Free Base

>  <URL> (1,695)
http://www.selleckchem.com/products/scr7.html

>  <CAS Number> (1,695)
1533426-72-0

>  <ALogP> (1,695)
4.496

>  <HBA_Count> (1,695)
3

>  <HBD_Count> (1,695)
2

>  <Num_RotatableBonds> (1,695)
2

>  <Name> (1,695)
SCR7.cdx

$$$$
